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<dictionary
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.xml-cml.org/schema/cml2/core cmlAll.xsd
http://www.w3.org/1998/Math/MathML mathml2/mathml2.xsd
http://bibtexml.sf.net/ bibtexml.xsd"
xmlns="http://www.xml-cml.org/schema/cml2/core"
xmlns:bibtex="http://bibtexml.sf.net/"
xmlns:cvs="https://www.cvshome.org/"
xmlns:dc="http://dublincore.org/"
xmlns:reaction-types="http://almost.cubic.uni-koeln.de/jrg/Members/mrc/reactionDict/reactionDict"
xmlns:reaction-types-metadata="http://almost.cubic.uni-koeln.de/jrg/Members/mrc/reactionDict/reactionMetadata"
id="reaction-types" title="REACTION.sf.net Reaction Dictionary">
<annotation>
<documentation>
<metadata name="cvs:revision" content="$Revision: 0.1 $"/>
<metadata name="cvs:last-change-by" content="$Author: mrc $"/>
<metadata name="cvs:date" content="$Date: 2006/05/08 11:04:44 $"/>
<metadata name="cvs:id" content="$Id: reaction-types.xml,v 1.34 2006/05/08 11:04:44 mrc Exp $"/>
</documentation>
<appinfo>
<contributor id="mrc">Miguel Rojas</contributor>
</appinfo>
<documentation title="bibliography">
<bibtex:file>
<bibtex:entry id="MCLAFFERTY">
<bibtex:incollection>
<bibtex:author>Fred W. McLafferty, František Turecek</bibtex:author>
<bibtex:title>Interpretation of Mass Spectra</bibtex:title>
<bibtex:publisher>University Science Books</bibtex:publisher>
<bibtex:year>1993</bibtex:year>
</bibtex:incollection>
</bibtex:entry>
<bibtex:entry id="MATHML">
<bibtex:misc>
<bibtex:title>W3C Math Home</bibtex:title>
<bibtex:url>http://www.w3.org/Math/</bibtex:url>
</bibtex:misc>
</bibtex:entry>
<bibtex:entry id="Mozilla">
<bibtex:misc>
<bibtex:title>Mozilla - Home of the FireFox browser</bibtex:title>
<bibtex:url>http://www.mozilla.org/</bibtex:url>
</bibtex:misc>
</bibtex:entry>
<bibtex:entry id="CDK">
<bibtex:misc>
<bibtex:title>Cdk Home</bibtex:title>
<bibtex:url>http://almost.cubic.uni-koeln.de/cdk/</bibtex:url>
</bibtex:misc>
</bibtex:entry>
<bibtex:entry id="JCP">
<bibtex:misc>
<bibtex:title>JChemPaint Home</bibtex:title>
<bibtex:url>http://almost.cubic.uni-koeln.de/cdk/jcp</bibtex:url>
</bibtex:misc>
</bibtex:entry>
</bibtex:file>
</documentation>
</annotation>
<description>
This dictionary describes reactions used in cdk <bibtex:cite ref="CDK"/>.
</description>
<entry id="electronImpactNBE" term="Electron Impact for Non-Bondind Electron Lost">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-05-08"/>
</documentation>
</annotation>
<definition>
This reaction generates an Electron Impact for Non-Bondind Electron Lost
which is contained in an molecule. It is described by McLafferty et al. <bibtex:cite ref="MCLAFFERTY"/>.
</definition>
<description>
This reaction could be represented as [Ä] => [A+·]. Due to
the impact an electron of the heteroatom are put out.
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:electronImpact"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/ElectronImpactNBE.cml"/>
</exemplesReaction>
</entry>
<entry id="electronImpactPBD" term="Electron Impact for pi-Bond Dissociation">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-05-08"/>
</documentation>
</annotation>
<definition>
This reaction generates an Electron Impact for pi-Bond Dissociation
which is contained in an molecule.
</definition>
<description>
This reaction could be represented as A=B => [A+]-[B·] + [A·]-[B+]. Due to
the impact an electron of the doble bond are put out. It is described by McLafferty et al. <bibtex:cite ref="MCLAFFERTY"/>.
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:electronImpact"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/ElectronImpactPBD.cml"/>
</exemplesReaction>
</entry>
<entry id="breakingBond" term="Breaking a Bond">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-06-16"/>
</documentation>
</annotation>
<definition>
This reaction act on bonds that are being broken to generate charges.
</definition>
<description>
<p>This reaction have two directions for breaking a bond in a polar manner, each bond
is investigated twice:</p>
<p>A=B => [A+]-[B-].</p>
<p>A=B => [A-]-[B+].</p>
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:displacement"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/BreakingBond.cml"/>
</exemplesReaction>
</entry>
<entry id="displacementChargeFromAcceptor" term="Displacement of Charge from an Acceptor">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-06-16"/>
</documentation>
</annotation>
<definition>
This reaction act on bonds that are being displaced to generate charges.
IReactionProcess which participate in resonance.
</definition>
<description>
<p>This reaction could be represented as X=A => [X-]-[A+]. X represents an acceptor atomType.</p>
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:displacement"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/displacementChargeFromAcceptor.cml"/>
</exemplesReaction>
</entry>
<entry id="displacementChargeDonorAcceptor" term="Displacement of Charge from a Donor">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-06-16"/>
</documentation>
</annotation>
<definition>
This reaction act on bonds that are being displaced to generate charges.
IReactionProcess which participate in resonance.
</definition>
<description>
<p>This reaction could be represented as X-A=B => [X+]=A-[B-]. X represents
a donor atomType which contains lone pair electrons</p>
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:displacement"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/displacementChargeFromAcceptor.cml"/>
</exemplesReaction>
</entry>
<entry id="RearrangementAnion1Reaction" term="Rearrangement of negative charge from Zwitterion structure">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-05-08"/>
</documentation>
</annotation>
<definition>
This reaction generates a rearrangement of charge when structure is a Zwitterion
(compound with acidic and basic groups in the same molecule).
</definition>
<description>
This reaction could be represented as [A‾]-[B+] => A=B.
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:rearrangementCharge"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/RearrangementAnion1Reaction.cml"/>
</exemplesReaction>
</entry>
<entry id="RearrangementAnion2Reaction" term="Rearrangement of negative charge through double bond in resonance">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-05-08"/>
</documentation>
</annotation>
<definition>
This reaction generates a rearrangement of charge through double bond which is en position beta.
</definition>
<description>
This reaction could be represented as [A‾]-B=C => A=B-[C‾].
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:rearrangementCharge"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/RearrangementAnion2Reaction.cml"/>
</exemplesReaction>
</entry>
<entry id="RearrangementAnion3Reaction" term="Rearrangement of negative charge through double bond">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-05-08"/>
</documentation>
</annotation>
<definition>
This reaction generates a rearrangement of charge through double bond.
</definition>
<description>
This reaction could be represented as [A‾]=B; => A=B.
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:rearrangementCharge"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/RearrangementAnion3Reaction.cml"/>
</exemplesReaction>
</entry>
<entry id="RearrangementCation1Reaction" term="Rearrangement of positive charge through lone pair electrons">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-05-08"/>
</documentation>
</annotation>
<definition>
This reaction generates a rearrangement of charge through lone pair electrons.
</definition>
<description>
This reaction could be represented as [Ä]-[B+] => [A+]=B.
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:rearrangementCharge"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/RearrangementCation1Reaction.cml"/>
</exemplesReaction>
</entry>
<entry id="RearrangementCation2Reaction" term="Rearrangement of positive charge through double bond in resonance">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-05-08"/>
</documentation>
</annotation>
<definition>
This reaction generates a rearrangement of charge through double bond which is en position beta.
</definition>
<description>
This reaction could be represented as [A+]-B=C => A=B-[C+].
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:rearrangementCharge"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/RearrangementCation2Reaction.cml"/>
</exemplesReaction>
</entry>
<entry id="RearrangementCation3Reaction" term="Rearrangement of positive charge through double bond">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-05-08"/>
</documentation>
</annotation>
<definition>
This reaction generates a rearrangement of charge through double bond.
</definition>
<description>
This reaction could be represented as [A+]=B; => Ä-[B+].
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:rearrangementCharge"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/RearrangementCation3Reaction.cml"/>
</exemplesReaction>
</entry>
<entry id="RearrangementRadical1Reaction" term="Rearrangement of positive single through lone pair electrons">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-05-08"/>
</documentation>
</annotation>
<definition>
This reaction generates a rearrangement of a single electron through lone pair electrons.
</definition>
<description>
This reaction could be represented as [A·]-B| => A=B·.
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:rearrangementCharge"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/RearrangementRadical1Reaction.cml"/>
</exemplesReaction>
</entry>
<entry id="RearrangementRadical2Reaction" term="Rearrangement of single electron through double bond in resonance">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-05-08"/>
</documentation>
</annotation>
<definition>
This reaction generates a rearrangement of a single electron through double bond which is en position beta.
</definition>
<description>
This reaction could be represented as [A·]-B=C => A=B-[C·].
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:rearrangementCharge"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/RearrangementRadical2Reaction.cml"/>
</exemplesReaction>
</entry>
<entry id="RearrangementRadical3Reaction" term="Rearrangement of single electron through double bond">
<annotation>
<documentation>
<metadata name="dc:contributor" content="mrc"/>
<metadata name="dc:date" content="2006-05-08"/>
</documentation>
</annotation>
<definition>
This reaction generates a rearrangement of a single electron through double bond.
</definition>
<description>
This reaction could be represented as [A·]=B; => Ä-[B·].
</description>
<metadataList dictRef="reaction-types-metadata:reactionClassification">
<metadata dictRef="reaction-types-metadata:reactionClass" content="reaction-types-metadata:rearrangementCharge"/>
</metadataList>
<exemplesReaction>
<imagedata dictRef="reactions-metadata:CML" content="examples/RearrangementRadical3Reaction.cml"/>
</exemplesReaction>
</entry>
</dictionary>
|
