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diff --git a/obsolete/macros/latex/contrib/mychemistry/examples.tex b/obsolete/macros/latex/contrib/mychemistry/examples.tex new file mode 100644 index 0000000000..46dbc96466 --- /dev/null +++ b/obsolete/macros/latex/contrib/mychemistry/examples.tex @@ -0,0 +1,864 @@ +\documentclass[DIV10]{cnpkgdoc} +\docsetup{ + pkg = mychemistry, + title = mychemistry -- examples, + subtitle = Create Reaction Schemes with \LaTeXe\ and Chemfig , + code-box = { + skipbelow = .5\baselineskip plus .5ex minus .5ex , + skipabove = .5\baselineskip plus .5ex minus .5ex , + roundcorner = 3pt , + innerleftmargin = 1.5em , + innerrightmargin = 1.5em + } +} + +\addcmds{ + @addtoreset, + anywhere, + arrow, + branch, + celsius, + ch, + chemabove, + chemand, + chembelow, + chemfig, + chemname, + cmpd, + colorlet, + command, + draw, + elmove, + floatstyle, + fpch, + fplus, + fscrm, + fscrp, + Hpl, + iupac, + lewis, + Lewis, + listof, + makeinvisible, + makevisible, + marrow, + mch, + mCsetup, + mech, + mesomeric, + N, + node, + para, + pch, + phantom, + reactant, + restylefloat, + setarrowlabel, + setarrowlength, + setarrowline, + setatomsep, + setatomsize, + setbondlength, + setbondshape, + setcrambond, + setmergelength, + setrcndist, + setrxnalign, + setschemealign, + setschemename, + SI, + text, + therxnscheme, + tikzset, + trans, + transition +} + +\chemsetup[option]{circled=all} + +\usepackage{chemnum} +\usepackage{fnpct} +\usepackage{booktabs} +\usepackage{siunitx} +\usepackage{scrhack} + +\TitlePicture{% + \parbox{.7\linewidth}{% + Since the documentation is already long enough I decided to provide an + extra file containing only examples and a few words where to find possibly + interesting code.\par + For all the undocumented little macros like \cmd{fscrp} or \cmd{delm} have + a look in the \paket*{chemmacros} documentation. + } +} + +\begin{document} + +\section{Addition Reaction}\label{sec:addition} +A simple reaction scheme with two different products. + +\begin{rxnscheme}{Addition Reaction} + \reactant{ \chemfig{=_[::-30]-[::60](=[::60]O)-[::-60]} } + \arrow{ $+ \Hpl$ }{} + \mesomeric[,rf]{ + \reactant{ \chemfig{=_[:-30]-[::60](-[::60]OH)(-[::-120,.3,,,white]\fplus)-[::-60]} } + \marrow[below] + \reactant[below]{ \chemfig{\fplus-[6,.3,,,white]-[:-30]=_[::60](-[::60]OH)-[::-60]} } + } + \branch[right=of rf,,yshift=3em]{ + \arrow{}{} + \reactant{ \chemname{\chemfig{=_[:-30]-[::60](-[::60]OH)(-[::-120]R)-[::-60]}}{1,2-adduct} } + } + \branch[right=of rf,,yshift=-5em]{ + \arrow{}{} + \reactant{ \chemname{\chemfig{R-[6]-[:-30]=_[::60](-[::60]OH)-[::-60]}}{1,4-adduct} } + } +\end{rxnscheme} + + +\begin{beispiel}[code only] + \begin{rxnscheme}[,]{Addition Reaction} + \reactant{ \chemfig{=_[::-30]-[::60](=[::60]O)-[::-60]} } + \arrow{ $+ \Hpl$ }{} + \mesomeric[,rf]{ + \reactant{ \chemfig{=_[:-30]-[::60](-[::60]OH)(-[::-120,.3,,,white]\fplus)-[::-60]} } + \marrow[below] + \reactant[below]{ \chemfig{\fplus-[6,.3,,,white]-[:-30]=_[::60](-[::60]OH)-[::-60]} } + } + \branch[right=of rf,,yshift=3em]{ + \arrow{}{} + \reactant{ \chemname{\chemfig{=_[:-30]-[::60](-[::60]OH)(-[::-120]R)-[::-60]}}{1,2-adduct} } + } + \branch[right=of rf,,yshift=-5em]{ + \arrow{}{} + \reactant{ \chemname{\chemfig{R-[6]-[:-30]=_[::60](-[::60]OH)-[::-60]}}{1,4-adduct} } + } + \end{rxnscheme} +\end{beispiel} + +\section{Mesomerism} +\begin{rxnscheme}[,,,.8]{Mesomerism} + \setatomsep{1.6em} + \reactant[,start]{ \chemname{\chemfig{*6(-=-=(-[,,,,white]\phantom{Br})-=)}}{benzene \cmpd{benzene}} } + \arrow[,,2.8]{}{} + \reactant{ \chemname{\chemfig{*6(-=-=(-Br)-=)}}{bromobenzene \cmpd{bromobenzene}} } + \arrow[start.below,,,pfeil_a]{\ch{Br2} / \ch{AlBr3}}{$-\ch{AlBr4-}$} + \mesomeric[pfeil_a.below,mesomerism,xshift=8.5em,yshift=-2.5em]{ + \reactant{ + \chemfig{*6(=[@{e1}]-=-(-[:120]Br)(-[:60]H)-(-[:-30,.4,,,white]\fplus)-[@{e2}])} + \elmove{e1}{60:4mm}{e2}{0:4mm} + } + \marrow + \reactant{ + \chemfig{*6(-(-[:90,.4,,,white]\fplus)-[@{e4}]=[@{e3}]-(-[:120]Br)(-[:60]H)-=)} + \elmove{e3}{180:4mm}{e4}{150:4mm} + } + \marrow + \reactant{ + \chemfig{*6(-=-(-[:-150,.4,,,white]\fplus)-(-[:120]Br)(-[:60]H)-=)} + } + } + \branch[above=of mesomerism,,xshift=7.5em]{ + \arrow[above]{$-\Hpl$}{} + } +\end{rxnscheme} + +If you put something relative to an arrow you might have to consider that the +arrow's anchor point is in the middle of the arrow. That's why \cmd{mesomeric} +is shifted with \code{yshift=-2.5em} in line 9. +\begin{beispiel}[code only] + \begin{rxnscheme}[,,,.8]{Mesomerism} + \setatomsep{1.6em} + % main reaction: + \reactant[,start]{ \chemname{\chemfig{*6(-=-=(-[,,,,white]\phantom{Br})-=)}}{benzene \cmpd{benzene}} } + \arrow[,,2.8]{}{} + \reactant{ \chemname{\chemfig{*6(-=-=(-Br)-=)}}{bromobenzene \cmpd{bromobenzene}} } + % branch: + \arrow[start.below,,,pfeil_a]{\ch{Br2} / \ch{AlBr3}}{$-\ch{AlBr4-}$} + \mesomeric[!!pfeil_a.below!!,mesomerism,xshift=8.5em,!!yshift=-2.5em!!]{ + \reactant{ + \chemfig{*6(=[@{e1}]-=-(-[:120]Br)(-[:60]H)-(-[:-30,.4,,,white]\fplus)-[@{e2}])} + \elmove{e1}{60:4mm}{e2}{0:4mm} + } + \marrow + \reactant{ + \chemfig{*6(-(-[:90,.4,,,white]\fplus)-[@{e4}]=[@{e3}]-(-[:120]Br)(-[:60]H)-=)} + \elmove{e3}{180:4mm}{e4}{150:4mm} + } + \marrow + \reactant{ + \chemfig{*6(-=-(-[:-150,.4,,,white]\fplus)-(-[:120]Br)(-[:60]H)-=)} + } + } + % last arrow inside a branch, since it cannot be shifted by itself: + \branch[above=of mesomerism,,xshift=7.5em]{ + \arrow[above]{$-\Hpl$}{} + } + \end{rxnscheme} +\end{beispiel} + +\section{The Former Titlepage} +This scheme used to be on the title page of the examples file. It isn't any more +but here's the scheme, anyway. +\begin{rxnscheme}[,,,.7]{The Titlepage} + \setatomsep{1.5em}\footnotesize + \reactant[,a]{ \chemfig{C(-[4]*6(=-=-=-))(-[2]*6(=-=-=-))(-[6,,,2]HO)-C(-[2]CH_3)(-[6]OH)-CH_3} } + \arrow[a.20]{}{} + \reactant[20]{ \chemfig{C(-[4]*6(=-=-=-))(-[2]*6(=-=-=-))(-[@{e1}6,,,2]H_2@{e2}\chembelow{O}{\fplus})-C(-[2]CH_3)(-[6]OH)-CH_3}\elmove{e1}{10:4mm}{e2}{-10:4mm} } + \arrow[,,1.42]{$-\ch{H2O}$}{} + \reactant{ \chemfig{\chembelow{C}{\fplus}(-[4]*6(=-=-=-))(-[2]*6(=-=-=-))-C(-[2]CH_3)(-[6]OH)-CH_3} }{} + \arrow[a.-20,-|>]{}{} + \reactant[-20]{ \chemfig{C(-[4]*6(=-=-=-))(-[2]*6(=-=-=-))(-[6,,,2]HO)-C(-[2]CH_3)(-[@{e3}6]@{e4}\chembelow{O}{\fplus}H_2)-CH_3}\elmove{e3}{170:4mm}{e4}{-170:4mm} } + \arrow[,,1.42]{$-\ch{H2O}$}{} + \reactant[,end]{ \chemfig{C(-[4]*6(=-=-=-))(-[2]*6(=-=-=-))(-[6,,,2]HO)-\chembelow{C}{\fplus}(-[2]CH_3)-CH_3} } + \anywhere{below=of end}{} +\end{rxnscheme} + +\begin{beispiel}[code only] + \begin{rxn}[,.7] + \setatomsep{1.5em}\footnotesize + % reaction above: + \reactant[,a]{ \chemfig{C(-[4]*6(=-=-=-))(-[2]*6(=-=-=-))(-[6,,,2]HO)-C(-[2]CH_3)(-[6]OH)-CH_3} } + \arrow[a.45]{}{} + \reactant[45]{ \chemfig{C(-[4]*6(=-=-=-))(-[2]*6(=-=-=-))(-[@{e1}6,,,2]H_2@{e2}\chembelow{O}{\fplus})-C(-[2]CH_3)(-[6]OH)-CH_3}\elmove{e1}{10:4mm}{e2}{-10:4mm} } + \arrow[,,1.42]{$-\ch{H2O}$}{} + \reactant{ \chemfig{\chembelow{C}{\fplus}(-[4]*6(=-=-=-))(-[2]*6(=-=-=-))-C(-[2]CH_3)(-[6]OH)-CH_3} }{} + % going down: + \arrow[a.-45,-|>]{}{} + \reactant[-45]{ \chemfig{C(-[4]*6(=-=-=-))(-[2]*6(=-=-=-))(-[6,,,2]HO)-C(-[2]CH_3)(-[@{e3}6]@{e4}\chembelow{O}{\fplus}H_2)-CH_3}\elmove{e3}{170:4mm}{e4}{-170:4mm} } + \arrow[,,1.42]{$-\ch{H2O}$}{} + \reactant{ \chemfig{C(-[4]*6(=-=-=-))(-[2]*6(=-=-=-))(-[6,,,2]HO)-\chembelow{C}{\fplus}(-[2]CH_3)-CH_3} } + \end{rxn} +\end{beispiel} + +\section{Condensation Reaction} +\begin{rxnscheme}{Condensation Reaction} + \reactant{\chemfig{**6(---(-CH_2OH)-(-OH)--)}} + \chemand + \reactant{\chemfig{**6(----(-OH)-(-HOCH_2)-)}} + \arrow[,-+>]{}{\ch{H2O}} + \reactant{\chemfig{**6(---(-CH_2-[:-30]O-[:30]CH_2-[:-30]**6(-----(-OH)-))-(-OH)--)}} + \arrow[-90,-+>,,dec]{}{\ch{CH2O}} + \anywhere{dec.180,,xshift=-.2em}{\SI{200}{\celsius}} + \reactant[-90,target]{\chemfig{**6(---(-CH_2-[:-30]**6(-----(-OH)-))-(-OH)--)}} + \branch[left=of target]{ + \reactant{\chemfig{**6(---(-CH_2OH)-(-OH)--)}} + \chemand + \reactant{\chemfig{**6(----(-OH)-(-H)-)}} + \arrow[,-+>]{}{\ch{H2O}} + } +\end{rxnscheme} + +\begin{beispiel}[code only] + \begin{rxnscheme}{Condensation Reaction} + \reactant{\chemfig{**6(---(-CH_2OH)-(-OH)--)}} + \chemand + \reactant{\chemfig{**6(----(-OH)-(-HOCH_2)-)}} + \arrow[,-+>]{}{\ch{H2O}} + \reactant{\chemfig{**6(---(-CH_2-[:-30]O-[:30]CH_2-[:-30]**6(-----(-OH)-))-(-OH)--)}} + \arrow[-90,-+>,,dec]{}{\ch{CH2O}} + \anywhere{dec.180,,xshift=-.2em}{\SI{200}{\celsius}} + \reactant[-90,target]{\chemfig{**6(---(-CH_2-[:-30]**6(-----(-OH)-))-(-OH)--)}} + \branch[left=of target]{ + \reactant{\chemfig{**6(---(-CH_2OH)-(-OH)--)}} + \chemand + \reactant{\chemfig{**6(----(-OH)-(-H)-)}} + \arrow[,-+>]{}{\ch{H2O}} + } + \end{rxnscheme} +\end{beispiel} + +\section{Substitution vs. Elimination} +\begin{rxnscheme}{Substitution vs. Elimination} + % first reaction: + \reactant[,start_a]{\chemfig{@{H}H-[@{b1}:-60]\chemabove{C}{\scriptstyle\beta}(<[:-100]H)(<:[:-150]H)-[@{b2}]\chemabove{C}{\scriptstyle\alpha}(<[:20]H)(<:[:60]H)-[@{b3}:-60]@{X1}X}} + \arrow{E2}{} + \reactant{\chemfig{H-[:60]C(-[:120]H)=C(-[:60]H)-[:-60]H}} + \chemand + \reactant{\ch{X-}} + \chemand + \reactant{\chemfig{O(-[:60]H)-[:-60]H}} + % second reaction: + \reactant[start_a.-90,start_b,yshift=-4em]{\chemfig{H-[:-60]C(<[:-100]H)(<:[:-150]H)-@{C}C(<[:20]H)(<:[:60]H)-[@{b4}:-60]@{X2}X}} + \arrow{S$_\text{N}$2}{} + \reactant{\chemfig{H-[:-60]C(<[:-100]H)(<:[:-150]H)-C(<[:-80]H)(<:[:-30]H)-[:60]OH}} + \chemand + \reactant{\ch{X-}} + % nucleophile/base: + \anywhere{start_b.135,nuc,xshift=-3em,yshift=2em}{\chemfig{H-@{O}\chemabove{\lewis{026,O}}{\hspace{5mm}\fscrm}}} + % electron movements: + \anywhere{nuc.0}{ + \elmove{O}{90:1.5cm}{H}{180:1cm} + \elmove{b1}{60:1cm}{b2}{90:5mm} + \elmove{b3}{-170:5mm}{X1}{180:5mm} + \elmove{O}{-90:1cm}{C}{100:1.5cm} + \elmove{b4}{-170:5mm}{X2}{180:5mm} + } +\end{rxnscheme} + +You may see in line 20 that the \cmd{elmove} commands are put inside of +\cmd{anywhere}. This is necessary in order to produce the right scheme. But this +time you can position \cmd{anywhere} literally anywhere. +\begin{beispiel}[code only] + \begin{rxnscheme}{Substitution vs. Elimination} + % first reaction: + \reactant[,start_a]{\chemfig{@{H}H-[@{b1}:-60]\chemabove{C}{\scriptstyle\beta}(<[:-100]H)(<:[:-150]H)-[@{b2}]\chemabove{C}{\scriptstyle\alpha}(<[:20]H)(<:[:60]H)-[@{b3}:-60]@{X1}X}} + \arrow{\mech[e2}{} + \reactant{\chemfig{H-[:60]C(-[:120]H)=C(-[:60]H)-[:-60]H}} + \chemand + \reactant{\ch{X-}} + \chemand + \reactant{\chemfig{O(-[:60]H)-[:-60]H}} + % second reaction: + \reactant[start_a.-90,start_b,yshift=-4em]{\chemfig{H-[:-60]C(<[:-100]H)(<:[:-150]H)-@{C}C(<[:20]H)(<:[:60]H)-[@{b4}:-60]@{X2}X}} + \arrow{\mech[2]}{} + \reactant{\chemfig{H-[:-60]C(<[:-100]H)(<:[:-150]H)-C(<[:-80]H)(<:[:-30]H)-[:60]OH}} + \chemand + \reactant{\ch{X-}} + % nucleophile/base: + \anywhere{start_b.135,nuc,xshift=-3em,yshift=2em}{\chemfig{H-@{O}\chemabove{\lewis{026,O}}{\hspace{5mm}\fscrm}}} + % electron movements: + \anywhere{nuc.0}{ + \elmove{O}{90:1.5cm}{H}{180:1cm} + \elmove{b1}{60:1cm}{b2}{90:5mm} + \elmove{b3}{-170:5mm}{X1}{180:5mm} + \elmove{O}{-90:1cm}{C}{100:1.5cm} + \elmove{b4}{-170:5mm}{X2}{180:5mm} + } + \end{rxnscheme} +\end{beispiel} + +\section{Scheme with three Lines}\label{sec:three_lines} +\begin{rxnscheme}{Scheme with three Lines} + \setatomsep{1.5em} + \footnotesize + \reactant[,start]{\chemfig{EtO-(=[2]O)-[:-60](-Br)-[:-120](=[6]O)-[4]EtO}} + \chemand + \reactant{\chemfig{*6(-=-=-*5(-(=O)-\chemabove{\lewis{4:,N}}{\fscrm}(-[4,.7,,,draw=none]\chemabove{K}{\fscrp})-(=O)--)=)}} + \arrow{}{} + \reactant{\chemfig{*6(-=-=-*5(-(=O)-N(-(-[::-60](=[::-60]O)-[::60]EtO)-[::60](=[::60]O)-[::-60]EtO)-(=O)--)=)}} + % newline, started with \anywhere: + \anywhere{start.-90,a,xshift=-4em,yshift=-5em}{} + \arrow[a.0,,.6]{\chemabove{\lewis{0:,B}}{\fscrm}}{} + \arrow{\ch{R-X}}{} + \reactant{\chemfig{*6(-=-=-*5(-(=O)-N(-(-[4]R)(-[::-60](=[::-60]O)-[::60]EtO)-[::60](=[::60]O)-[::-60]EtO)-(=O)--)=)}} + \arrow[,,1.25]{\Hpl/\ch{H2O}}{} + \reactant{\chemfig{*6(-=-=-*5(-(=O)-N(-(-[4]R)(-[::-60](=[::-60]O)-[::60]HO_2C)-[::60](=[::60]O)-[::-60]HO_2C)-(=O)--)=)}} + % newline, started with \anywhere: + \anywhere{a.-90,b,yshift=-7em}{} + \arrow[b.0]{$- {\ch{CO2}}$}{} + \arrow{\Hpl}{\ch{H2O}} + \reactant{\chemfig{R-(-[6]H)(-[2]C|O_2\mch)-NH_3\pch}} +\end{rxnscheme} +\begin{beispiel}[code only] + \begin{rxnscheme}{Scheme with three Lines} + \setatomsep{1.5em} + \footnotesize + \reactant[,start]{\chemfig{EtO-(=[2]O)-[:-60](-Br)-[:-120](=[6]O)-[4]EtO}} + \chemand + \reactant{\chemfig{*6(-=-=-*5(-(=O)-\chemabove{\lewis{4:,N}}{\fscrm}(-[4,.7,,,draw=none]\chemabove{K}{\fscrp})-(=O)--)=)}} + \arrow{}{} + \reactant{\chemfig{*6(-=-=-*5(-(=O)-N(-(-[::-60](=[::-60]O)-[::60]EtO)-[::60](=[::60]O)-[::-60]EtO)-(=O)--)=)}} + % newline, started with \anywhere: + \anywhere{start.-90,a,xshift=-4em,yshift=-5em}{} + \arrow[a.0,,.6]{\chemabove{\lewis{0:,B}}{\fscrm}}{} + \arrow{\ch{R-X}}{} + \reactant{\chemfig{*6(-=-=-*5(-(=O)-N(-(-[4]R)(-[::-60](=[::-60]O)-[::60]EtO)-[::60](=[::60]O)-[::-60]EtO)-(=O)--)=)}} + \arrow[,,1.25]{\Hpl/\ch{H2O}}{} + \reactant{\chemfig{*6(-=-=-*5(-(=O)-N(-(-[4]R)(-[::-60](=[::-60]O)-[::60]HO_2C)-[::60](=[::60]O)-[::-60]HO_2C)-(=O)--)=)}} + % newline, started with \anywhere: + \anywhere{a.-90,b,yshift=-7em}{} + \arrow[b.0]{$- {\ch{CO2}}$}{} + \arrow{\Hpl}{\ch{H2O}} + \reactant{\chemfig{R-(-[6]H)(-[2]C|O_2\mch)-NH_3\pch}} + \end{rxnscheme} +\end{beispiel} + + +\section{Hydratisation}\label{sec:hydratisation} +\pgfdeclaredecoration{ddbond}{initial}{% + \state{initial}[width=2pt]{% + \pgfpathlineto{\pgfpoint{2pt}{0pt}}% + \pgfpathmoveto{\pgfpoint{1.5pt}{2pt}}% + \pgfpathlineto{\pgfpoint{2pt}{2pt}}% + \pgfpathmoveto{\pgfpoint{2pt}{0pt}}% + }% + \state{final}{% + \pgfpathlineto{\pgfpointdecoratedpathlast}% + }% +}% +\tikzset{lddbond/.style={decorate,decoration=ddbond}}% +\tikzset{rddbond/.style={decorate,decoration={ddbond,mirror}}}% +A scheme with transition states. + +\begin{rxnscheme}{Hydratisation} + \reactant[,carbonyl_A]{\chemfig{R_2C=O}} + \anywhere{above=of carbonyl_A}{\chemfig{H-[:-30]O-[:30]H}} + \arrow[,<=>]{\tiny slow}{} + \transition[,transition_A]{\chemfig{R_2C(-[2,,2,,densely dotted]\chemabove{O}{\delp}(-[:150]H)-[:30]H)-[:-30,1.15,,,lddbond]O-[6,,,,densely dotted]H-[,,,,densely dotted]\chemabove{A}{\delm}}} + \anywhere{below=of transition_A,,text width=3cm}{(general transition state, acid cat.)} + \arrow[,<=>,.7]{}{} + \reactant{\chemfig{R_2C(-[:60]\chemabove{O}{\fscrp}H_2)-[:-60]OH}} + \arrow[below right,<=>,.7]{$-\Hpl$}{} + \reactant[below right]{\chemfig{R_2C(-[:60]OH)-[:-60]OH}} + \arrow[below left,<=>,.7]{}{\ch{H2O}} + \reactant[below left,zw]{\chemfig{R_2C(-[:60]OH)-[:-60]O|\mch}} + \arrow[left,<=>,.7]{}{} + \transition[left,transition_B]{\chemfig{R_2C(-[2,,2,,densely dotted]O(-[:150]H-[4,,,,densely dotted]\chemabove{B}{\delp})-[:30]H)-[:-30,1.15,,,lddbond]\chemabove{O}{\delm}-[6,,,,draw=none]\phantom{H}}} + \anywhere{below=of transition_B,,text width=3cm}{(general transition state, base cat.)} + \arrow[left,<=>]{}{\tiny slow} + \reactant[left,carbonyl_B]{\chemfig{R_2C=O}} + \anywhere{above=of carbonyl_B}{\chemfig{H-[:-30]O-[:30]H}} +\end{rxnscheme} + +For this example we first declare a style for the delocalized double bonds: +\begin{beispiel}[code only] + \pgfdeclaredecoration{ddbond}{initial}{% + \state{initial}[width=2pt]{% + \pgfpathlineto{\pgfpoint{2pt}{0pt}}% + \pgfpathmoveto{\pgfpoint{1.5pt}{2pt}}% + \pgfpathlineto{\pgfpoint{2pt}{2pt}}% + \pgfpathmoveto{\pgfpoint{2pt}{0pt}}% + }% + \state{final}{% + \pgfpathlineto{\pgfpointdecoratedpathlast}% + }% + }% + \tikzset{lddbond/.style={decorate,decoration=ddbond}}% + \tikzset{rddbond/.style={decorate,decoration={ddbond,mirror}}}% +\end{beispiel} +Now the delocalized double bond can be used via \paket*{chemfig}'s fifth option +(see the \paket{chemfig} manual): +\begin{beispiel}[code only] + \chemfig{-[,,,,lddbond]-[,,,,rddbond]} +\end{beispiel} +\chemfig{-[,,,,lddbond]-[,,,,rddbond]}\par\medskip + +Then the whole code looks like follows: +\begin{beispiel}[code only] + \begin{rxnscheme}{Hydratisation} + \reactant[,carbonyl_A]{\chemfig{R_2C=O}} + \anywhere{above=of carbonyl_A}{\chemfig{H-[:-30]O-[:30]H}} + \arrow[,<=>]{\tiny slow}{} + \transition[,transition_A]{\chemfig{R_2C(-[2,,2,,densely dotted]\chemabove{O}{\delp}(-[:150]H)-[:30]H)-[:-30,1.15,,,lddbond]O-[6,,,,densely dotted]H-[,,,,densely dotted]\chemabove{A}{\delm}}} + \anywhere{below=of transition_A,,text width=3cm}{(general transition state, acid cat.)} + \arrow[,<=>,.7]{}{} + \reactant{\chemfig{R_2C(-[:60]\chemabove{O}{\fscrp}H_2)-[:-60]OH}} + \arrow[below right,<=>,.7]{$-\Hpl$}{} + \reactant[below right]{\chemfig{R_2C(-[:60]OH)-[:-60]OH}} + \arrow[below left,<=>,.7]{}{\ch{H2O}} + \reactant[below left,zw]{\chemfig{R_2C(-[:60]OH)-[:-60]O|\mch}} + \arrow[left,<=>,.7]{}{} + \transition[left,transition_B]{\chemfig{R_2C(-[2,,2,,densely dotted]O(-[:150]H-[4,,,,densely dotted]\chemabove{B}{\delp})-[:30]H)-[:-30,1.15,,,lddbond]\chemabove{O}{\delm}-[6,,,,draw=none]\phantom{H}}} + \anywhere{below=of transition_B,,text width=3cm}{(general transition state, base cat.)} + \arrow[left,<=>]{\tiny langsam}{} + \reactant[left,carbonyl_B]{\chemfig{R_2C=O}} + \anywhere{above=of carbonyl_B}{\chemfig{H-[:-30]O-[:30]H}} + \end{rxnscheme} +\end{beispiel} +You can see that \cmd{anywhere} was used several times, either to place molecules +or to label molecules. + +\section{Esterification}\label{sec:veresterung} +\begin{rxnscheme}{Esterification} + \reactant{\chemfig{H-C(=[:60]O)-[:-60]O-H}} + \arrow[,-+>,1.5,protolysis]{\ch{H2SO4}}{\ch{HSO4-}} + \anywhere{below=of protolysis,,yshift=1em}{\tiny protolysis} + \mesomeric{ + \reactant{\chemfig{H-@{a2}C(-[:60]O-H)(-[:30,.5,,,draw=none]{\fscrp})-[:-60]O-H}} + \marrow + \reactant{\chemfig{H-C(=[:60]\chemabove{O}{\fscrp}-H)-[:-60]O-H}} + } + \branch[below,,xshift=-5em]{ + \arrow[below,<=>]{\chemfig{H-[:120]@{a1}O-[:60]CH_3}}{\tiny addition} + \reactant[below]{\chemfig{H-C(-[2]O-[:30]H)(-\chemabove{O}{\fscrp}(-[:60]CH_3)-[:-60]H)-[6]O-[:-30]H}\elmove{a1}{90:1.5cm}{a2}{0:3cm}} + } + \branch[left,,yshift=-3.5em]{ + \arrow[left,<=>]{}{\tiny protolysis} + } + \reactant[left]{\chemfig{H-C(-[2]O-[:30]H)(-O-CH_3)-[@{b1}6]@{a3}\chemabove{O}{\hspace*{-4mm}\fscrp}(-[:-150]H)-[:-30]H}\elmove{b1}{0:5mm}{a3}{20:5mm}} + \arrow[below,<=>]{$- {\ch{H2O}}$}{\tiny elimination} + \mesomeric[below,,xshift=6em]{ + \reactant{\chemfig{H-C(-[:60]O-H)(-[,.5,,,draw=none]{\fscrp})-[:-60]O-CH_3}} + \marrow + \reactant{\chemfig{H-C(=[:60]\chemabove{O}{\fscrp}-H)-[:-60]O-CH_3}} + } + \arrow[,-+>,1.5]{\ch{HSO4-}}{\ch{H2SO4}} + \reactant{\chemfig{H-C(=[:60]O)-[:-60]O-CH_3}} +\end{rxnscheme} + +\begin{beispiel}[code only] + \begin{rxn}{Esterification} + \reactant{\chemfig{H-C(=[:60]O)-[:-60]O-H}} + \arrow[,-+>,1.2,protolysis]{\ch{H2SO4}}{\ch{HSO4-}} + \anywhere{below=of protolysis,,yshift=1em}{\tiny protolysis} + \mesomeric{ + \reactant{\chemfig{H-@{a2}C(-[:60]O-H)(-[:30,.5,,,draw=none]{\fscrp})-[:-60]O-H}} + \marrow + \reactant{\chemfig{H-C(=[:60]\chemabove{O}{\fscrp}-H)-[:-60]O-H}} + } + \branch[below,,xshift=-5em]{ + \arrow[below,<=>]{\tiny addition}{\chemfig{H-[:120]@{a1}O-[:60]CH_3}} + \reactant[below]{ + \chemfig{H-C(-[2]O-[:30]H)(-\chemabove{O}{\fscrp}(-[:60]CH_3)-[:-60]H)-[6]O-[:-30]H} + \elmove{a1}{90:1.5cm}{a2}{0:3cm} + } + } + \branch[left,,yshift=-3.5em]{ + \arrow[left,<=>]{}{\tiny protolysis} + } + \reactant[left]{ + \chemfig{H-C(-[2]O-[:30]H)(-O-CH_3)-[@{b1}6]@{a3}\chemabove{O}{\hspace*{-4mm}\fscrp}(-[:-150]H)-[:-30]H} + \elmove{b1}{0:5mm}{a3}{20:5mm} + } + \arrow[below,<=>]{$- {\ch{H2O}}$}{\tiny elimination} + \mesomeric[below,,xshift=6em]{ + \reactant{\chemfig{H-C(-[:60]O-H)(-[,.5,,,draw=none]{\fscrp})-[:-60]O-CH_3}} + \marrow + \reactant{\chemfig{H-C(=[:60]\chemabove{O}{\fscrp}-H)-[:-60]O-CH_3}} + } + \arrow[,-+>,1.2]{\ch{HSO4-}}{\ch{H2SO4}} + \reactant{\chemfig{H-C(=[:60]O)-[:-60]O-CH_3}} + \end{rxnscheme} +\end{beispiel} + +\section{Electrophilic Addition}\label{sec:elektrophile_addition} +This scheme forms a circle. +\begin{rxnscheme}{Electrophilic Addition} + \setarrowlength{3em} + \reactant{\chemfig{>[:-20]C(<[:40])=[6]C(<[:-130])<[:-20]}} + \chemand[,plus] + \reactant{\chemfig{\lewis{246,Br}-\lewis{026,Br}}} + \arrow[plus.-90,<=>]{\footnotesize fast}{} + \reactant[-90,attack]{\chemfig{>[:-20]C(<[:40])=[@{db}6]C(<[:-130])<[:-20]}} + \anywhere{right=of attack}{ + \chemfig{@{Br1}\lewis{246,Br}-[@{b2}]@{Br2}\lewis{026,Br}} + \elmove{db}{20:5mm}{Br1}{135:5mm} + \elmove{b2}{-120:5mm}{Br2}{-120:5mm} + } + % to the left: + \arrow[attack.-135,<=>,2]{$- {\ch{Br-}}$}{\footnotesize slow} + \reactant[-135,carbenium_a]{\vflipnext\chemfig{-[:-30]\chembelow{C}{\fscrp}(-[:30])-[6]C(<[:-150])(<:[:-100])-[:-30]\lewis{137,Br}}} + \anywhere{below=of carbenium_a}{\footnotesize carbenium ion} + \arrow[,<<=>]{}{} + \reactant[,bromonium]{\chemfig{>:[:-60]C?(<[:160])-[6]C(<[:-110])(<:[:-150])-[:30]\lewis{17,Br}?-[4,.5,,,draw=none]{\fscrp}}} + \anywhere{below=of bromonium,,yshift=.35em}{\footnotesize bromonium ion} + % to the right: + \arrow[attack.-45,<=>,2]{\footnotesize slow}{$- {\ch{Br-}}$} + \reactant[-45,carbenium_b]{\chemfig{-[:-30]\chemabove{C}{\fscrp}(-[:30])-[6]C(<:[:-150])(<[:-100])-[:-30]\lewis{157,Br}}} + \anywhere{below=of carbenium_b}{\footnotesize carbenium ion} + \arrow[left,<<=>]{}{} + \mCsetup{reset} +\end{rxnscheme} + +\begin{beispiel}[code only] + \begin{rxnscheme}{Electrophilic Addition} + \setarrowlength{3em} + \reactant{\chemfig{>[:-20]C(<[:40])=[6]C(<[:-130])<[:-20]}} + \chemand[,plus] + \reactant{\chemfig{\lewis{246,Br}-\lewis{026,Br}}} + \arrow[plus.-90,<=>]{\footnotesize fast}{} + \reactant[-90,attack]{\chemfig{>[:-20]C(<[:40])=[@{db}6]C(<[:-130])<[:-20]}} + \anywhere{right=of attack}{ + \chemfig{@{Br1}\lewis{246,Br}-[@{b2}]@{Br2}\lewis{026,Br}} + \elmove{db}{20:5mm}{Br1}{135:5mm} + \elmove{b2}{-120:5mm}{Br2}{-120:5mm} + } + % to the left: + \arrow[attack.-135,<=>,2]{$- {\ch{Br-}}$}{\footnotesize slow} + \reactant[-135,carbenium_a]{\vflipnext\chemfig{-[:-30]\chembelow{C}{\fscrp}(-[:30])-[6]C(<[:-150])(<:[:-100])-[:-30]\lewis{137,Br}}} + \anywhere{below=of carbenium_a}{\footnotesize carbenium ion} + \arrow[,<<=>]{}{} + \reactant[,bromonium]{\chemfig{>:[:-60]C?(<[:160])-[6]C(<[:-110])(<:[:-150])-[:30]\lewis{17,Br}?-[4,.5,,,draw=none]{\fscrp}}} + \anywhere{below=of bromonium,,yshift=.35em}{\footnotesize bromonium ion} + % to the right: + \arrow[attack.-45,<=>,2]{\footnotesize slow}{$- {\ch{Br-}}$} + \reactant[-45,carbenium_b]{\chemfig{-[:-30]\chemabove{C}{\fscrp}(-[:30])-[6]C(<:[:-150])(<[:-100])-[:-30]\lewis{157,Br}}} + \anywhere{below=of carbenium_b}{\footnotesize carbenium ion} + \arrow[left,<<=>]{}{} + \mCsetup{reset} + \end{rxnscheme} +\end{beispiel} + +\section{Activation of Fatty Acids}\label{sec:activation_fatty_acid} +\begin{rxnscheme}{Activation of Fatty Acids} + \reactant[,ATP]{\chemfig{\chemabove{O}{\hspace*{-5mm}\fscrm}-P(=[2]O)(-[6]\chembelow{O}{\fscrm})-O-P(=[2]O)(-[6]\chembelow{O}{\fscrm})-@{O1}O-[@{b1}]@{P}P(=[2]O)(-[6]\chembelow{O}{\fscrm})-O-CH_2-[6,1.5,1](-[6,.5])(-[:20,1.3]O?[a])<[7](-[2,.5])(-[6]OH)-[,,,,line width=3pt](-[2,.5])(-[6]OH)>[1]?[a](-[6,.5])-[2,1.5]N?[b]-[:18]([:30]*6(-N=-N=(-NH_2)-=))-[:90]-[:162]N=^[:-126]?[b]}} + \anywhere{below right=of ATP,,xshift=-4em,yshift=3em}{\bfseries ATP} + \arrow[below,,1.5]{}{\chemname{\chemfig{R-C(=[:-60]O)-[:60]@{O2}O-[@{b2}]H}}{fatty acid}} + \branch[on chain=going below]{ + \reactant[,pyrophosphat]{ + \chemfig{\chemabove{O}{\hspace*{-5mm}\fscrm}-P(=[2]O)(-[6]\chembelow{O}{\fscrm})-O-P(=[2]O)(-[6]\chembelow{O}{\fscrm})-\chemabove{O}{\hspace*{5mm}\fscrm}} + \elmove{b1}{100:1cm}{O1}{90:5mm} + \elmove{O2}{135:1cm}{P}{-135:1cm} + \elmove{b2}{-90:5mm}{O2}{-60:5mm} + } + \anywhere{below=of pyrophosphat}{pyrophosphate PP$_\text{i}$} + \chemand + \reactant[,acyl-amp]{\chemfig{R-@{C}C(=[:-60]O)-[@{b3}:60]@{O3}O-P(-[6]\chembelow{O}{\fscrm})(=[2]O)-O-CH_2-[6,,1,1]r|ibos|e-[2,1.05,3,1]a|denine}} + \anywhere{below=of acyl-amp}{\bfseries acyl-AMP} + } + \branch[on chain=going below,,xshift=-8em]{ + \arrow[below]{\ch{H2O}}{} + \reactant[below,Pi]{2~\chemfig{HO-P(=[2]O)(-[6]\chembelow{O}{\fscrm})-O}} + \anywhere{below right=of Pi}{P$_\text{i}$} + } + \branch[,,xshift=4em]{ + \arrow[below,-+>]{\chemfig{CoA-@{S}S-[@{b4}:-60]H}}{AMP} + \reactant[below,acyl-SCoA]{ + \chemfig{R-C(=[:-60]O)-[:60]S-CoA} + \elmove{S}{45:3cm}{C}{-120:2cm} + \elmove{b3}{135:5mm}{O3}{110:7mm} + \elmove{b4}{-120:7mm}{S}{-100:5mm} + } + \anywhere{below=of acyl-SCoA}{acyl-SCoA} + } +\end{rxnscheme} + +\begin{beispiel}[code only] + \begin{rxnscheme}{Activation of Fatty Acids} + \reactant[,ATP]{\chemfig{\chemabove{O}{\hspace*{-5mm}\fscrm}-P(=[2]O)(-[6]\chembelow{O}{\fscrm})-O-P(=[2]O)(-[6]\chembelow{O}{\fscrm})-@{O1}O-[@{b1}]@{P}P(=[2]O)(-[6]\chembelow{O}{\fscrm})-O-CH_2-[6,1.5,1](-[6,.5])(-[:20,1.3]O?[a])<[7](-[2,.5])(-[6]OH)-[,,,,line width=3pt](-[2,.5])(-[6]OH)>[1]?[a](-[6,.5])-[2,1.5]N?[b]-[:18]([:30]*6(-N=-N=(-NH_2)-=))-[:90]-[:162]N=^[:-126]?[b]}} + \anywhere{below right=of ATP,,xshift=-4em,yshift=3em}{\bfseries ATP} + \arrow[below,,1.5]{\chemname{\chemfig{R-C(=[:-60]O)-[:60]@{O2}O-[@{b2}]H}}{fatty acid}}{} + \branch[on chain=going below]{ + \reactant[,pyrophosphat]{ + \chemfig{\chemabove{O}{\hspace*{-5mm}\fscrm}-P(=[2]O)(-[6]\chembelow{O}{\fscrm})-O-P(=[2]O)(-[6]\chembelow{O}{\fscrm})-\chemabove{O}{\hspace*{5mm}\fscrm}} + \elmove{b1}{100:1cm}{O1}{90:5mm} + \elmove{O2}{135:1cm}{P}{-135:1cm} + \elmove{b2}{-90:5mm}{O2}{-60:5mm} + } + \anywhere{below=of pyrophosphat}{pyrophosphate PP$_\text{i}$} + \chemand + \reactant[,acyl-amp]{\chemfig{R-@{C}C(=[:-60]O)-[@{b3}:60]@{O3}O-P(-[6]\chembelow{O}{\fscrm})(=[2]O)-O-CH_2-[6,,1,1]r|ibos|e-[2,1.05,3,1]A|denine}} + \anywhere{below=of acyl-amp}{\bfseries acyl-AMP} + } + \branch[on chain=going below,,xshift=-8em]{ + \arrow[below]{\ch{H2O}}{} + \reactant[below,Pi]{2~\chemfig{HO-P(=[2]O)(-[6]\chembelow{O}{\fscrm})-O}} + \anywhere{below right=of Pi}{P$_\text{i}$} + } + \branch[,,xshift=4em]{ + \arrow[below,-+>]{\chemfig{CoA-@{S}S-[@{b4}:-60]H}}{AMP} + \reactant[below,acyl-SCoA]{ + \chemfig{R-C(=[:-60]O)-[:60]S-CoA} + \elmove{S}{135:2cm}{C}{-135:1cm} + \elmove{b3}{-45:5mm}{O3}{-70:7mm} + \elmove{b4}{-120:7mm}{S}{-100:5mm} + } + \anywhere{below=of acyl-SCoA}{acyl-SCoA} + } + \end{rxnscheme} +\end{beispiel} + +\section{Change the layout with \TikZ}\label{sec:tikz_layout} +\begin{rxnscheme}{Change the layout with \TikZ} + \colorlet{mCgreen}{green!50!gray} + \colorlet{mCblue}{cyan!50!gray} + \colorlet{mCred}{magenta!50!gray} + \tikzset{reactant/.style={draw=#1,fill=#1!10,minimum width=.8\textwidth,inner sep=1em,rounded corners}} + \mCsetup{arrowlength=3em,arrowline=very thick} + \reactant[,,reactant=mCgreen]{ + \chemname{\chemfig{Alky|l--[6](-[4,,,2]Acy|l)-[6]-O-P(=[2]O)(-[6]O|\mch)-O-[:-30]-[:30]-[:-30]NH_2}}{\bfseries Phosphatidylethanolamine} + } + \arrow[below]{\iupac{\N\-acyl\|transferase}}{} + \reactant[below,,reactant=mCblue]{ + \chemname{\chemfig{Alky|l--[6](-[4,,,2]Acy|l)-[6]-O-P(=[2]O)(-[6]O|\mch)-O-[:-30]-[:30]-[:-30]\chembelow{N}{H}-[:30](=[2]O)-[:-30]-[:30]-[:-30]-[:30]=_-[:-30]-[:30]=_-[:-60]-[::-60]=_[:180]-[::-30]-[::60]=_[:180]-[::-30]-[::60]-[::-60]-[::60]-[6]}}{\bfseries\iupac{\N\-arachidonoyl\-PE}} + } + \arrow[below]{Phospholipase D}{} + \reactant[below,,reactant=mCred]{ + \chemname{\chemfig{HO-[:-30]-[:30]-[:-30]\chembelow{N}{H}-[:30](=[2]O)-[:-30]-[:30]-[:-30]-[:30]=_-[:-30]-[:30]=_-[:-60]-[::-60]=_[:180]-[::-30]-[::60]=_[:180]-[::-30]-[::60]-[::-60]-[::60]-[6]}}{\bfseries Anandamide} + } + \mCsetup{reset} +\end{rxnscheme} + +This is an example for the usage of the \code{<tikz>} option. Please take a closer +look at lines \numlist{5;7;11;15}. +\begin{beispiel}[code only] + \begin{rxnscheme}{Change the layout with \TikZ} + \colorlet{mCgreen}{green!50!gray} + \colorlet{mCblue}{cyan!50!gray} + \colorlet{mCred}{magenta!50!gray} + !!\tikzset{reactant/.style={draw=#1,fill=#1!10,minimum width=.8\textwidth,inner sep=1em,rounded corners}}!! + \mCsetup{arrowlength=3em,arrowline=very thick} + \reactant[,,!!reactant=mCgreen!!]{ + \chemname{\chemfig{Alky|l--[6](-[4,,,2]Acy|l)-[6]-O-P(=[2]O)(-[6]O|\mch)-O-[:-30]-[:30]-[:-30]NH_2}}{\bfseries Phosphatidylethanolamine} + } + \arrow[below]{}{\iupac{\N-acyl\|transferase}} + \reactant[below,,!!reactant=mCblue!!]{ + \chemname{\chemfig{Alky|l--[6](-[4,,,2]Acy|l)-[6]-O-P(=[2]O)(-[6]O|\mch)-O-[:-30]-[:30]-[:-30]\chembelow{N}{H}-[:30](=[2]O)-[:-30]-[:30]-[:-30]-[:30]=_-[:-30]-[:30]=_-[:-60] -[::-60]=_[:180]-[::-30]-[::60]=_[:180]-[::-30]- [::60]-[::-60]-[::60]-[6]}}{\bfseries\iupac{\N\-arachidonoyl\-PE}} + } + \arrow[below]{}{Phospholipase D} + \reactant[below,,!!reactant=mCred!!]{ + \chemname{\chemfig{HO-[:-30]-[:30]-[:-30]\chembelow{N}{H}-[:30](=[2]O)-[:-30]-[:30]-[:-30]-[:30]=_-[:-30]-[:30]=_-[:-60] -[::-60]=_[:180]-[::-30]-[::60]=_[:180]-[::-30]- [::60]-[::-60]-[::60]-[6]}}{\bfseries Anandamide} + } + \mCsetup{reset} + \end{rxnscheme} +\end{beispiel} + +\section{Claisen-Kondensation} +\begin{rxnscheme}{Claisen-Kondensation} + \colorlet{mCred}{red!50!gray} + \setatomsep{1.5em} + % Ergebnis: + \branch[,one,draw=mCred,fill=mCred!10,rounded corners,inner sep=.5em]{ + \reactant{\chemfig{[:30]-(=[2]O)-[:-30]O--[:-30]}} + \chemand + \reactant{\chemfig{[:30]-(=[2]O)-[:-30]O--[:-30]}} + \arrow[,,2]{\ch{NaOEt}, \ch{EtOH}}{} + \reactant{\chemfig{[:30]-(=[2]O)-[:-30]-(=[2]O)-[:-30]O--[:-30]}} + } + % Mechanismus: + \branch[-90,,xshift=-13.5em]{ + \arrow[-90,<<=>]{\ch{^-OEt}}{} + } + \mesomeric[-90,two,xshift=4.5em]{ + \reactant{\chemfig{[:30](-[:150,.3,,,draw=none]@{C1}\fscrm)-(=[2]O)-[:-30]O--[:-30]}} + \marrow + \reactant{\chemfig{[:30]=(-[2]O|\mch)-[:-30]O--[:-30]}} + } + \chemand + \reactant{\ch{EtOH}} + \branch[two.-90,three,xshift=-5.5em]{ + \arrow[-90,<=>,,,both]{\chemfig[][scale=.7]{[:30]-@{C2}(=[@{b1}2]O@{O1})-[:-30]O--[:-30]}}{} + } + \reactant[three.-90]{\chemfig{-(-[@{b2}2]@{O2}O|\mch)(-[6]-[:-30](=[6]O)-[:30]O-[:-30]-[:30])-[@{b3}]@{O3}O-[:30]-[:-30]}} + \arrow[,<=>]{}{} + \reactant[,four]{\chemfig{[:30]-(=[2]O)-[:-30]@{C3}(-[:-120]H)(-[@{b4}:-60]H@{H})-(=[2]O)-[:-30]O--[:-30]}} + \chemand + \reactant{\chemfig{\mch @{O4}OEt}} + \arrow[four.-90]{}{} + \mesomeric[-90]{ + \reactant{\chemfig{[:30]-(=[2]O)-[:-30]=(-[2]O|\mch)-[:-30]O--[:-30]}} + \marrow + \reactant{\chemfig{[:30]-(=[2]O)-[:-30](-[6,.3,,,draw=none]\fscrm)-(=[2]O)-[:-30]O--[:-30]}} + \marrow + \reactant{\chemfig{[:30]-(-[2]O|\mch)=[:-30]-(=[2]O)-[:-30]O--[:-30]}} + } + \arrow[-90]{\Hpl, \ch{H2O}}{} + \reactant[-90]{\chemfig{[:30]-(=[2]O)-[:-30]-(=[2]O)-[:-30]O--[:-30]}} + \anywhere{one.0}{ + \elmove{C1}{-100:2cm}{C2}{-90:2cm} + \elmove{b1}{10:5mm}{O1}{0:5mm} + \elmove{O2}{180:5mm}{b2}{180:5mm} + \elmove{b3}{80:5mm}{O3}{90:5mm} + \elmove{b4}{0:5mm}{C3}{0:7mm} + \elmove{O4}{-90:1cm}{H}{-45:1cm} + } +\end{rxnscheme} + +\begin{beispiel}[code only] + \begin{rxnscheme}{Claisen-Kondensation} + \colorlet{mCred}{red!50!gray} + \setatomsep{1.5em} + % Ergebnis: + \branch[,one,draw=mCred,fill=mCred!10,rounded corners,inner sep=.5em]{ + \reactant{\chemfig{[:30]-(=[2]O)-[:-30]O--[:-30]}} + \chemand + \reactant{\chemfig{[:30]-(=[2]O)-[:-30]O--[:-30]}} + \arrow[,,2]{\ch{NaOEt}, \ch{EtOH}}{} + \reactant{\chemfig{[:30]-(=[2]O)-[:-30]-(=[2]O)-[:-30]O--[:-30]}} + } + % Mechanismus: + \branch[-90,,xshift=-13.5em]{ + \arrow[-90,<=>]{\ch{^-OEt}}{} + } + \mesomeric[-90,two,xshift=4.5em]{ + \reactant{\chemfig{[:30](-[:150,.3,,,draw=none]@{C1}\fscrm)-(=[2]O)-[:-30]O--[:-30]}} + \marrow + \reactant{\chemfig{[:30]=(-[2]O|\mch)-[:-30]O--[:-30]}} + } + \chemand + \reactant{\ch{EtOH}} + \branch[two.-90,three,xshift=-5.5em]{ + \arrow[-90,<=>,,,both]{\chemfig[][scale=.7]{[:30]-@{C2}(=[@{b1}2]O@{O1})-[:-30]O--[:-30]}}{} + } + \reactant[three.-90]{\chemfig{-(-[@{b2}2]@{O2}O|\mch)(-[6]-[:-30](=[6]O)-[:30]O-[:-30]-[:30])-[@{b3}]@{O3}O-[:30]-[:-30]}} + \arrow[,<=>]{}{} + \reactant[,four]{\chemfig{[:30]-(=[2]O)-[:-30]@{C3}(-[:-120]H)(-[@{b4}:-60]H@{H})-(=[2]O)-[:-30]O--[:-30]}} + \chemand + \reactant{\chemfig{\mch @{O4}OEt}} + \arrow[four.-90]{}{} + \mesomeric[-90]{ + \reactant{\chemfig{[:30]-(=[2]O)-[:-30]=(-[2]O|\mch)-[:-30]O--[:-30]}} + \marrow + \reactant{\chemfig{[:30]-(=[2]O)-[:-30](-[6,.3,,,draw=none]\fscrm)-(=[2]O)-[:-30]O--[:-30]}} + \marrow + \reactant{\chemfig{[:30]-(-[2]O|\mch)=[:-30]-(=[2]O)-[:-30]O--[:-30]}} + } + \arrow[-90]{\Hpl, \ch{H2O}}{} + \reactant[-90]{\chemfig{[:30]-(=[2]O)-[:-30]-(=[2]O)-[:-30]O--[:-30]}} + \anywhere{one.0}{ + \elmove{C1}{-100:2cm}{C2}{-90:2cm} + \elmove{b1}{10:5mm}{O1}{0:5mm} + \elmove{O2}{180:5mm}{b2}{180:5mm} + \elmove{b3}{80:5mm}{O3}{90:5mm} + \elmove{b4}{0:5mm}{C3}{0:7mm} + \elmove{O4}{-90:1cm}{H}{-45:1cm} + } + \end{rxnscheme} +\end{beispiel} + + +\section{Extensive Synthesis}\label{sec:tikzsynthese} +As last example we can create extensive syntheses, using the \cmd{merge} command. +\begin{rxnscheme}[,,,.8]{Extensive Synthesis} + \setatomsep{1.5em} + \branch[,start_left]{ + \reactant{\chemfig{=_[::30]-[::-60]-[::60](-[::-60])(-[::120])-[::0]OH}} + \arrow[below]{\ch{HBr}}{} + \reactant[below]{\chemfig{Br-[::30]-[::-60]=_[::60](-[::-60])-[::60]}} + } + \branch[right=of start_left,start_center,yshift=1em]{ + \reactant{\chemname{\chemfig[][scale=.8]{**6(--(-SO_2Cl)---(-)-)}}{tosyle chloride}} + \arrow[below]{\ch{NaOH}}{\ch{Zn}} + \reactant[below]{\chemfig[][scale=.8]{**6(--(-SO_2Na)---(-)-)}} + } + \branch[right=of start_center,start_right,xshift=3em,yshift=-10em]{ + \reactant{\chemname{\chemfig{-[::30](-[::60])=_[::-60]-[::60]COOH}}{\iupac{3\-methyl\-2\-butenoic acid}}} + \arrow[below]{\ch{CH3OH}}{} + \reactant[below]{\chemfig{-[::30](-[::60])=_[::-60]-[::60]CO_2CH_3}} + } + \branch[below=of start_left,target_one,xshift=5em,yshift=-5em]{ + \reactant{\chemfig[][scale=.8]{**6(--(-SO_2-[:30]-[::-60]=_[::60](-[::60])-[::-60])---(-)-)}} + } + \branch[below=of target_one,target_two,xshift=6em,yshift=-6em]{ + \mesomeric{\chemfig[][scale=.8]{-[::30](-[::60])=^[::-60]-[::60](-[::60]S(=[::90]O)(=[::-90]O)-[::0]**6(---(-)---))-[::-60](-[::0])(-[::-120])-[::60](-[::60,.5,,,white]\fminus)-[::-60]CO_2CH_3}} + \arrow[below,,.5]{}{} + \arrow[below,,.5]{\ch{KOH}}{} + \reactant[below]{\chemname{\chemfig{-[::-30](-[::-60])=^[::60]>[::-60](-[::90,1.2])-[::30,1.2](-[::120,1.2](-[::-60])-[::0])<:[::-30]COOH}}{\iupac{\trans\-chrysanthemum acid}}} + } + \merge{target_one}{start_left}{start_center} + \merge[\ch{NaOCH3}]{target_two}{target_one}{start_right} +\end{rxnscheme} +\begin{beispiel}[code only] + \begin{rxnscheme}[,,,.8]{Extensive Synthesis} + \setatomsep{1.5em} + \branch[,start_left]{ + \reactant{\chemfig{=_[::30]-[::-60]-[::60](-[::-60])(-[::120])-[::0]OH}} + \arrow[below]{\ch{HBr}}{} + \reactant[below]{\chemfig{Br-[::30]-[::-60]=_[::60](-[::-60])-[::60]}} + } + \branch[right=of start_left,start_center,yshift=1em]{ + \reactant{\chemname{\chemfig[][scale=.8]{**6(--(-SO_2Cl)---(-)-)}}{tosyle chloride}} + \arrow[below]{\ch{NaOH}}{\ch{Zn}} + \reactant[below]{\chemfig[][scale=.8]{**6(--(-SO_2Na)---(-)-)}} + } + \branch[right=of start_center,start_right,xshift=3em,yshift=-10em]{ + \reactant{\chemname{\chemfig{-[::30](-[::60])=_[::-60]-[::60]COOH}}{\iupac{3\-methyl\-2\-butenoic acid}}} + \arrow[below]{\ch{CH3OH}}{} + \reactant[below]{\chemfig{-[::30](-[::60])=_[::-60]-[::60]CO_2CH_3}} + } + \branch[below=of start_left,target_one,xshift=5em,yshift=-5em]{ + \reactant{\chemfig[][scale=.8]{**6(--(-SO_2-[:30]-[::-60]=_[::60](-[::60])-[::-60])---(-)-)}} + } + \branch[below=of target_one,target_two,xshift=6em,yshift=-6em]{ + \mesomeric{\chemfig[][scale=.8]{-[::30](-[::60])=^[::-60]-[::60](-[::60]S(=[::90]O)(=[::-90]O)-[::0]**6(---(-)---))-[::-60](-[::0])(-[::-120])-[::60](-[::60,.5,,,white]\fminus)-[::-60]CO_2CH_3}} + \arrow[below,,.5]{}{} + \arrow[below,,.5]{\ch{KOH}}{} + \reactant[below]{\chemname{\chemfig{-[::-30](-[::-60])=^[::60]>[::-60](-[::90,1.2])-[::30,1.2](-[::120,1.2](-[::-60])-[::0])<:[::-30]COOH}}{\iupac{\trans\-chrysanthemum acid}} + } + \merge{target_one}{start_left}{start_center} + \merge[\ch{NaOCH3}]{target_two}{target_one}{start_right} + \end{rxnscheme} +\end{beispiel} + +\end{document}
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