Fluctional molecules
Identifieur interne : 001B80 ( Istex/Corpus ); précédent : 001B79; suivant : 001B81Fluctional molecules
Auteurs : Michael L. MckeeSource :
- Wiley Interdisciplinary Reviews: Computational Molecular Science [ 1759-0876 ] ; 2011-11.
Abstract
Fluctional molecules are defined as molecules that can interconvert rapidly with respect to a reference timescale. The most common timescale is Nuclear Magnetic Resonance (NMR), which is millisecond (10−3 s). The rate constant of interconversion is given by the Eyring equation $k = {{k_{\rm B} T} \over h}e^{-{{\Delta G^ \pm } \over{RT}}}$, where kB is Boltzmann constant, T is absolute temperature, h is Planck constant, ΔG‡ is the Gibbs free energy of activation, and R is gas constant that can be reduced to ln ${k\over T} = 23.76-{{\Delta G^ \pm} \over {RT}}$. A variety of spectroscopic techniques are often employed to study fluctional processes. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 943‐951 DOI: 10.1002/wcms.47
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DOI: 10.1002/wcms.47
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WIREs Comput Mol Sci 2011 1 943‐951 DOI: 10.1002/wcms.47</p></abstract><abstract xml:lang="en" style="graphical"><p></p></abstract><textClass><keywords scheme="Journal Subject"><list><head>index-terms</head><item><term>Reaction dynamics and kinetics</term></item></list></keywords></textClass><textClass><keywords scheme="Journal Subject"><list><head>article-category</head><item><term>Overview</term></item></list></keywords></textClass></profileDesc><revisionDesc><change when="2011-11">Published</change><change xml:id="refBibs-istex" who="#ISTEX-API" when="2016-4-23">References added</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><original>false</original><mimetype>text/plain</mimetype><extension>txt</extension><uri>https://api.istex.fr/document/002114FAEB09F88BD1AD9708885984FBE87068DA/fulltext/txt</uri></json:item></fulltext><metadata><istex:metadataXml wicri:clean="Wiley, elements deleted: body"><istex:xmlDeclaration>version="1.0" encoding="UTF-8" standalone="yes"</istex:xmlDeclaration><istex:document><component version="2.0" type="serialArticle" xml:lang="en"><header><publicationMeta level="product"><publisherInfo><publisherName>John Wiley & Sons, Inc.</publisherName><publisherLoc>Hoboken, USA</publisherLoc></publisherInfo><doi registered="yes">10.1111/(ISSN)1759-0884</doi><issn type="print">1759-0876</issn><issn type="electronic">1759-0884</issn><idGroup><id type="product" value="WCMS"></id></idGroup><titleGroup><title type="main" xml:lang="en" sort="WILEY INTERDISCIPLINARY REVIEWS: COMPUTATIONAL MOLECULAR SCIENCE">Wiley Interdisciplinary Reviews: Computational Molecular Science</title><title type="short">WIREs Comput Mol Sci</title></titleGroup></publicationMeta><publicationMeta level="part" position="60"><doi origin="wiley" registered="yes">10.1002/wcms.v1.6</doi><numberingGroup><numbering type="journalVolume" number="1">1</numbering><numbering type="journalIssue">6</numbering></numberingGroup><coverDate startDate="2011-11">November/December 2011</coverDate></publicationMeta><publicationMeta level="unit" type="article" position="80" status="forIssue"><doi origin="wiley" registered="yes">10.1002/wcms.47</doi><idGroup><id type="unit" value="WCMS47"></id></idGroup><countGroup><count type="pageTotal" number="9"></count></countGroup><titleGroup><title type="articleCategory">Overview</title><title type="tocHeading1">Overview</title></titleGroup><copyright ownership="publisher">Copyright © 2011 John Wiley & Sons, Ltd.</copyright><eventGroup><event type="xmlConverted" agent="Converter:JWSART34_TO_WML3G version:3.2.0 mode:FullText mathml2tex" date="2013-04-03"></event><event type="publishedOnlineEarlyUnpaginated" date="2011-04-25"></event><event type="publishedOnlineFinalForm" date="2011-10-11"></event><event type="firstOnline" date="2011-04-25"></event><event type="xmlConverted" agent="Converter:WILEY_ML3G_TO_WILEY_ML3GV2 version:3.8.8" date="2014-02-10"></event><event type="xmlConverted" agent="Converter:WML3G_To_WML3G version:4.1.7 mode:FullText,remove_FC" date="2014-11-04"></event></eventGroup><numberingGroup><numbering type="pageFirst">943</numbering><numbering type="pageLast">951</numbering></numberingGroup><correspondenceTo>Department of Chemistry and Biochemistry, Auburn University, Auburn, AL, USA.</correspondenceTo><subjectInfo><subject href="psi.wiley.com/subject/17590876/CEAB">Reaction dynamics and kinetics</subject></subjectInfo><linkGroup><link type="toTypesetVersion" href="file:WCMS.WCMS47.pdf"></link></linkGroup></publicationMeta><contentMeta><countGroup><count type="figureTotal" number="11"></count><count type="tableTotal" number="1"></count><count type="referenceTotal" number="77"></count></countGroup><titleGroup><title type="main" xml:lang="en">Fluctional molecules</title><title type="short" xml:lang="en">Fluctional molecules</title></titleGroup><creators><creator xml:id="au1" creatorRole="author" affiliationRef="#af1" corresponding="yes"><personName><givenNames>Michael L.</givenNames><familyName>McKee</familyName></personName><contactDetails><email>mckee@chem.auburn.edu</email></contactDetails></creator></creators><affiliationGroup><affiliation xml:id="af1" countryCode="US" type="organization"><unparsedAffiliation>Department of Chemistry and Biochemistry, Auburn University, Auburn, AL, USA</unparsedAffiliation></affiliation></affiliationGroup><abstractGroup><abstract type="main" xml:lang="en"><title type="main">Abstract</title><p>Fluctional molecules are defined as molecules that can interconvert rapidly with respect to a reference timescale. The most common timescale is Nuclear Magnetic Resonance (NMR), which is millisecond (10<sup>−3</sup> s). The rate constant of interconversion is given by the Eyring equation <span type="tex">$k = {{k_{\rm B} T} \over h}e^{-{{\Delta G^ \pm } \over{RT}}}$<inlineGraphic alt="equation image" location="equation/tex2gif-ueqn-1.gif" href=""></inlineGraphic></span>, where <i>k</i><sub>B</sub> is Boltzmann constant, <i>T</i> is absolute temperature, <i>h</i> is Planck constant, Δ<i>G</i><sup>‡</sup> is the Gibbs free energy of activation, and <i>R</i> is gas constant that can be reduced to ln <span type="tex">${k\over T} = 23.76-{{\Delta G^ \pm} \over {RT}}$<inlineGraphic alt="equation image" location="equation/tex2gif-ueqn-2.gif" href=""></inlineGraphic></span>. A variety of spectroscopic techniques are often employed to study fluctional processes. © 2011 John Wiley & Sons, Ltd. <i>WIREs Comput Mol Sci</i> 2011 1 943‐951 DOI: 10.1002/wcms.47</p></abstract><abstract type="graphical" xml:lang="en"><p><blockFixed type="graphic"><mediaResourceGroup><mediaResource alt="image" copyright="Wiley Periodicals, Inc." href="urn:x-wiley:17590876:media:WCMS47:gra001"></mediaResource><mediaResource alt="thumbnail image" rendition="webLoRes" mimeType="image/gif" href=""></mediaResource><mediaResource alt="original image" rendition="webOriginal" mimeType="image/jpeg" href=""></mediaResource><mediaResource alt="magnified image" rendition="webHiRes" mimeType="image/jpeg" href=""></mediaResource></mediaResourceGroup></blockFixed></p></abstract></abstractGroup></contentMeta></header></component></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>Fluctional molecules</title></titleInfo><titleInfo type="abbreviated" lang="en"><title>Fluctional molecules</title></titleInfo><titleInfo type="alternative" contentType="CDATA" lang="en"><title>Fluctional molecules</title></titleInfo><name type="personal"><namePart type="given">Michael L.</namePart><namePart type="family">McKee</namePart><affiliation>Department of Chemistry and Biochemistry, Auburn University, Auburn, AL, USA</affiliation><description>Correspondence: Department of Chemistry and Biochemistry, Auburn University, Auburn, AL, USA.</description><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="article" displayLabel="article"></genre><originInfo><publisher>John Wiley & Sons, Inc.</publisher><place><placeTerm type="text">Hoboken, USA</placeTerm></place><dateIssued encoding="w3cdtf">2011-11</dateIssued><copyrightDate encoding="w3cdtf">2011</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><physicalDescription><internetMediaType>text/html</internetMediaType><extent unit="figures">11</extent><extent unit="tables">1</extent><extent unit="references">77</extent></physicalDescription><abstract lang="en">Fluctional molecules are defined as molecules that can interconvert rapidly with respect to a reference timescale. The most common timescale is Nuclear Magnetic Resonance (NMR), which is millisecond (10−3 s). The rate constant of interconversion is given by the Eyring equation $k = {{k_{\rm B} T} \over h}e^{-{{\Delta G^ \pm } \over{RT}}}$, where kB is Boltzmann constant, T is absolute temperature, h is Planck constant, ΔG‡ is the Gibbs free energy of activation, and R is gas constant that can be reduced to ln ${k\over T} = 23.76-{{\Delta G^ \pm} \over {RT}}$. A variety of spectroscopic techniques are often employed to study fluctional processes. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 943‐951 DOI: 10.1002/wcms.47</abstract><abstract type="graphical" lang="en"></abstract><relatedItem type="host"><titleInfo><title>Wiley Interdisciplinary Reviews: Computational Molecular Science</title></titleInfo><titleInfo type="abbreviated"><title>WIREs Comput Mol Sci</title></titleInfo><genre type="journal">journal</genre><subject><genre>index-terms</genre><topic authorityURI="psi.wiley.com/subject/17590876/CEAB">Reaction dynamics and kinetics</topic></subject><subject><genre>article-category</genre><topic>Overview</topic></subject><identifier type="ISSN">1759-0876</identifier><identifier type="eISSN">1759-0884</identifier><identifier type="DOI">10.1111/(ISSN)1759-0884</identifier><identifier type="PublisherID">WCMS</identifier><part><date>2011</date><detail type="volume"><caption>vol.</caption><number>1</number></detail><detail type="issue"><caption>no.</caption><number>6</number></detail><extent unit="pages"><start>943</start><end>951</end><total>9</total></extent></part></relatedItem><identifier type="istex">002114FAEB09F88BD1AD9708885984FBE87068DA</identifier><identifier type="DOI">10.1002/wcms.47</identifier><identifier type="ArticleID">WCMS47</identifier><accessCondition type="use and reproduction" contentType="copyright">Copyright © 2011 John Wiley & Sons, Ltd.</accessCondition><recordInfo><recordContentSource>WILEY</recordContentSource><recordOrigin>John Wiley & Sons, Inc.</recordOrigin></recordInfo></mods></metadata><serie></serie></istex></record>Pour manipuler ce document sous Unix (Dilib)
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