An IR spectral measure of classical aromaticity in five-and six-membered ring heterocycles: an ab initio study
Identifieur interne : 001626 ( Istex/Corpus ); précédent : 001625; suivant : 001627An IR spectral measure of classical aromaticity in five-and six-membered ring heterocycles: an ab initio study
Auteurs : Sérgio E. Galembeck ; Nivan B. Da Costa Jr. ; Mozart N. Ramos ; Benício De B. NetoSource :
- Journal of Molecular Structure: THEOCHEM [ 0166-1280 ] ; 1992.
Abstract
The carbon—hydrogen IR frequencies and intensities obtained from 4-31G molecular orbital calculations for 15 five- and six-membered ring heterocycles are subjected to a principal component analysis. The first principal component (PC) is found to discriminate between five- and six-membered ring compounds. The first PC scores are found to be correlated with a recently proposed measure of classical aromaticity. In consequence, the first PC score is suggested as a measure of classical aromaticity, entirely based on quantities that can be observed. The relative contributions of the IR intensities to the first PC indicate increasing charge localization in the less aromatic compounds.
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DOI: 10.1016/0166-1280(93)85039-2
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The first principal component (PC) is found to discriminate between five- and six-membered ring compounds. The first PC scores are found to be correlated with a recently proposed measure of classical aromaticity. In consequence, the first PC score is suggested as a measure of classical aromaticity, entirely based on quantities that can be observed. The relative contributions of the IR intensities to the first PC indicate increasing charge localization in the less aromatic compounds.</div></front></TEI><istex><corpusName>elsevier</corpusName><author><json:item><name>Sérgio E. Galembeck</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739 Recife PE, Brazil</json:string></affiliations></json:item><json:item><name>Nivan B. da Costa, Jr.</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739 Recife PE, Brazil</json:string></affiliations></json:item><json:item><name>Mozart N. 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Neto</surname></persName><note type="correspondence"><p>Corresponding author.</p></note><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739 Recife PE, Brazil</affiliation></author></analytic><monogr><title level="j">Journal of Molecular Structure: THEOCHEM</title><title level="j" type="abbrev">THEOCH</title><idno type="pISSN">0166-1280</idno><idno type="PII">S0166-1280(00)X0353-3</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1992"></date><biblScope unit="volume">282</biblScope><biblScope unit="issue">1–2</biblScope><biblScope unit="page" from="97">97</biblScope><biblScope unit="page" to="104">104</biblScope></imprint></monogr><idno type="istex">E492FF188D282350FC94320DB00454FDCA11DEFB</idno><idno type="DOI">10.1016/0166-1280(93)85039-2</idno><idno type="PII">0166-1280(93)85039-2</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>1993</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>The carbon—hydrogen IR frequencies and intensities obtained from 4-31G molecular orbital calculations for 15 five- and six-membered ring heterocycles are subjected to a principal component analysis. 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Neto</ce:surname><ce:cross-ref refid="COR1"><ce:sup>∗</ce:sup></ce:cross-ref></ce:author><ce:affiliation><ce:textfn>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739 Recife PE, Brazil</ce:textfn></ce:affiliation><ce:correspondence id="COR1"><ce:label>∗</ce:label><ce:text>Corresponding author.</ce:text></ce:correspondence><ce:footnote id="FN1"><ce:label>1</ce:label><ce:note-para>Permanent address: Departamento de Química, FFCL-USP, Ribeirão Preto SP, Brazil.</ce:note-para></ce:footnote></ce:author-group><ce:date-received day="1" month="11" year="1992"></ce:date-received><ce:abstract><ce:section-title>Abstract</ce:section-title><ce:abstract-sec><ce:simple-para>The carbon—hydrogen IR frequencies and intensities obtained from 4-31G molecular orbital calculations for 15 five- and six-membered ring heterocycles are subjected to a principal component analysis. The first principal component (PC) is found to discriminate between five- and six-membered ring compounds. The first PC scores are found to be correlated with a recently proposed measure of classical aromaticity. In consequence, the first PC score is suggested as a measure of classical aromaticity, entirely based on quantities that can be observed. 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Neto</namePart><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739 Recife PE, Brazil</affiliation><description>Corresponding author.</description><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="research-article">Full-length article</genre><originInfo><publisher>ELSEVIER</publisher><dateIssued encoding="w3cdtf">1992</dateIssued><dateCaptured encoding="w3cdtf">1992-11-01</dateCaptured><copyrightDate encoding="w3cdtf">1993</copyrightDate></originInfo><language><languageTerm type="code" authority="iso639-2b">eng</languageTerm><languageTerm type="code" authority="rfc3066">en</languageTerm></language><physicalDescription><internetMediaType>text/html</internetMediaType></physicalDescription><abstract lang="en">The carbon—hydrogen IR frequencies and intensities obtained from 4-31G molecular orbital calculations for 15 five- and six-membered ring heterocycles are subjected to a principal component analysis. 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