An electronic and vibrational study of the cyclopropenyl ion and its fluoroderivatives
Identifieur interne : 002F79 ( Istex/Corpus ); précédent : 002F78; suivant : 002F80An electronic and vibrational study of the cyclopropenyl ion and its fluoroderivatives
Auteurs : Sérgio E. Galembeck ; Rui FaustoSource :
- Journal of Molecular Structure: THEOCHEM [ 0166-1280 ] ; 1994.
Abstract
This article presents the results of ab initio SCF-MO calculations on both the electronic structure and vibrational spectra of the cyclopropenyl cation (C3H3+) and its fluoroderivatives, C3H2F+, C3HF2+ and C3F3+. A very simple and unambiguous criterion for choosing the combination of diffuse and polarization functions which, together with the 6311G basis set, best describes the electron distribution in these ions is presented. The electronic structures of the cations are analysed in detail; particular emphasis is given to the analysis of the electronic effects due to successive hydrogen-by-fluorine replacements. The results of vibrational normal mode analysis carried out for all hydrogen-deuterium isotopomers of the studied ions are presented and compared with the available experimental data. The theoretical results are used both to review some band assignments previously proposed for the fluorosubstituted molecules and to give a stronger theoretical foundation to the general interpretation of the vibrational spectra of these compounds.
Url:
DOI: 10.1016/0166-1280(94)03906-2
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Luis Freire s/n, Recife-PE, Brazil</mods:affiliation></affiliation><affiliation><mods:affiliation>1 Permanent address: Departamento de Quimica, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. dos Bandeirantes, 3900, 14040-901 Riberão Preto-SP, Brazil.</mods:affiliation></affiliation></author><author><name sortKey="Fausto, Rui" sort="Fausto, Rui" uniqKey="Fausto R" first="Rui" last="Fausto">Rui Fausto</name><affiliation><mods:affiliation>Corresponding author.</mods:affiliation></affiliation><affiliation><mods:affiliation>Departamento de Química, Universidade de Coimbra, P-3049 Coimbra, Portugal</mods:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:D69EBD9AE46C9205B00AC0AAC51CCE496B8A92B4</idno><date when="1995" year="1995">1995</date><idno type="doi">10.1016/0166-1280(94)03906-2</idno><idno type="url">https://api.istex.fr/document/D69EBD9AE46C9205B00AC0AAC51CCE496B8A92B4/fulltext/pdf</idno><idno type="wicri:Area/Istex/Corpus">002F79</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a">An electronic and vibrational study of the cyclopropenyl ion and its fluoroderivatives</title><author><name sortKey="Galembeck, Sergio E" sort="Galembeck, Sergio E" uniqKey="Galembeck S" first="Sérgio E." last="Galembeck">Sérgio E. Galembeck</name><affiliation><mods:affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, Av. Luis Freire s/n, Recife-PE, Brazil</mods:affiliation></affiliation><affiliation><mods:affiliation>1 Permanent address: Departamento de Quimica, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. dos Bandeirantes, 3900, 14040-901 Riberão Preto-SP, Brazil.</mods:affiliation></affiliation></author><author><name sortKey="Fausto, Rui" sort="Fausto, Rui" uniqKey="Fausto R" first="Rui" last="Fausto">Rui Fausto</name><affiliation><mods:affiliation>Corresponding author.</mods:affiliation></affiliation><affiliation><mods:affiliation>Departamento de Química, Universidade de Coimbra, P-3049 Coimbra, Portugal</mods:affiliation></affiliation></author></analytic><monogr></monogr><series><title level="j">Journal of Molecular Structure: THEOCHEM</title><title level="j" type="abbrev">THEOCH</title><idno type="ISSN">0166-1280</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1994">1994</date><biblScope unit="volume">332</biblScope><biblScope unit="issue">1–2</biblScope><biblScope unit="page" from="105">105</biblScope><biblScope unit="page" to="126">126</biblScope></imprint><idno type="ISSN">0166-1280</idno></series><idno type="istex">D69EBD9AE46C9205B00AC0AAC51CCE496B8A92B4</idno><idno type="DOI">10.1016/0166-1280(94)03906-2</idno><idno type="PII">0166-1280(94)03906-2</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0166-1280</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">This article presents the results of ab initio SCF-MO calculations on both the electronic structure and vibrational spectra of the cyclopropenyl cation (C3H3+) and its fluoroderivatives, C3H2F+, C3HF2+ and C3F3+. A very simple and unambiguous criterion for choosing the combination of diffuse and polarization functions which, together with the 6311G basis set, best describes the electron distribution in these ions is presented. The electronic structures of the cations are analysed in detail; particular emphasis is given to the analysis of the electronic effects due to successive hydrogen-by-fluorine replacements. The results of vibrational normal mode analysis carried out for all hydrogen-deuterium isotopomers of the studied ions are presented and compared with the available experimental data. The theoretical results are used both to review some band assignments previously proposed for the fluorosubstituted molecules and to give a stronger theoretical foundation to the general interpretation of the vibrational spectra of these 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, Av. Luis Freire s/n, Recife-PE, Brazil</json:string><json:string>1 Permanent address: Departamento de Quimica, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. dos Bandeirantes, 3900, 14040-901 Riberão Preto-SP, Brazil.</json:string></affiliations></json:item><json:item><name>Rui Fausto</name><affiliations><json:string>Corresponding author.</json:string><json:string>Departamento de Química, Universidade de Coimbra, P-3049 Coimbra, Portugal</json:string></affiliations></json:item></author><language><json:string>eng</json:string></language><abstract>This article presents the results of ab initio SCF-MO calculations on both the electronic structure and vibrational spectra of the cyclopropenyl cation (C3H3+) and its fluoroderivatives, C3H2F+, C3HF2+ and C3F3+. A very simple and unambiguous criterion for choosing the combination of diffuse and polarization functions which, together with the 6311G basis set, best describes the electron distribution in these ions is presented. The electronic structures of the cations are analysed in detail; particular emphasis is given to the analysis of the electronic effects due to successive hydrogen-by-fluorine replacements. The results of vibrational normal mode analysis carried out for all hydrogen-deuterium isotopomers of the studied ions are presented and compared with the available experimental data. 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Luis Freire s/n, Recife-PE, Brazil</affiliation><affiliation>1 Permanent address: Departamento de Quimica, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. dos Bandeirantes, 3900, 14040-901 Riberão Preto-SP, Brazil.</affiliation></author><author><persName><forename type="first">Rui</forename><surname>Fausto</surname></persName><affiliation>Corresponding author.</affiliation><affiliation>Departamento de Química, Universidade de Coimbra, P-3049 Coimbra, Portugal</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)X0027-9</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1994"></date><biblScope unit="volume">332</biblScope><biblScope unit="issue">1–2</biblScope><biblScope unit="page" from="105">105</biblScope><biblScope unit="page" to="126">126</biblScope></imprint></monogr><idno type="istex">D69EBD9AE46C9205B00AC0AAC51CCE496B8A92B4</idno><idno type="DOI">10.1016/0166-1280(94)03906-2</idno><idno type="PII">0166-1280(94)03906-2</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>1995</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>This article presents the results of ab initio SCF-MO calculations on both the electronic structure and vibrational spectra of the cyclopropenyl cation (C3H3+) and its fluoroderivatives, C3H2F+, C3HF2+ and C3F3+. A very simple and unambiguous criterion for choosing the combination of diffuse and polarization functions which, together with the 6311G basis set, best describes the electron distribution in these ions is presented. The electronic structures of the cations are analysed in detail; particular emphasis is given to the analysis of the electronic effects due to successive hydrogen-by-fluorine replacements. The results of vibrational normal mode analysis carried out for all hydrogen-deuterium isotopomers of the studied ions are presented and compared with the available experimental data. The theoretical results are used both to review some band assignments previously proposed for the fluorosubstituted molecules and to give a stronger theoretical foundation to the general interpretation of the vibrational spectra of these compounds.</p></abstract></profileDesc><revisionDesc><change when="1994-06-06">Registration</change><change when="1994">Published</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><original>false</original><mimetype>text/plain</mimetype><extension>txt</extension><uri>https://api.istex.fr/document/D69EBD9AE46C9205B00AC0AAC51CCE496B8A92B4/fulltext/txt</uri></json:item></fulltext><metadata><istex:metadataXml wicri:clean="Elsevier, elements deleted: tail"><istex:xmlDeclaration>version="1.0" encoding="utf-8"</istex:xmlDeclaration><istex:docType PUBLIC="-//ES//DTD journal article DTD version 4.5.2//EN//XML" URI="art452.dtd" name="istex:docType"></istex:docType><istex:document><converted-article version="4.5.2" docsubtype="fla"><item-info><jid>THEOCH</jid><aid>94039062</aid><ce:pii>0166-1280(94)03906-2</ce:pii><ce:doi>10.1016/0166-1280(94)03906-2</ce:doi><ce:copyright type="unknown" year="1995"></ce:copyright></item-info><head><ce:dochead><ce:textfn>Regular paper</ce:textfn></ce:dochead><ce:title>An electronic and vibrational study of the cyclopropenyl ion and its fluoroderivatives</ce:title><ce:author-group><ce:author><ce:given-name>Sérgio E.</ce:given-name><ce:surname>Galembeck</ce:surname><ce:cross-ref refid="AFF1"><ce:sup>a</ce:sup></ce:cross-ref><ce:cross-ref refid="FN1"><ce:sup>1</ce:sup></ce:cross-ref></ce:author><ce:author><ce:given-name>Rui</ce:given-name><ce:surname>Fausto</ce:surname><ce:cross-ref refid="COR1"><ce:sup>∗</ce:sup></ce:cross-ref><ce:cross-ref refid="AFF2"><ce:sup>b</ce:sup></ce:cross-ref></ce:author><ce:affiliation id="AFF1"><ce:label>a</ce:label><ce:textfn>Departamento de Química Fundamental, Universidade Federal de Pernambuco, Av. Luis Freire s/n, Recife-PE, Brazil</ce:textfn></ce:affiliation><ce:affiliation id="AFF2"><ce:label>b</ce:label><ce:textfn>Departamento de Química, Universidade de Coimbra, P-3049 Coimbra, Portugal</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 Quimica, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. dos Bandeirantes, 3900, 14040-901 Riberão Preto-SP, Brazil.</ce:note-para></ce:footnote></ce:author-group><ce:date-received day="16" month="5" year="1994"></ce:date-received><ce:date-accepted day="6" month="6" year="1994"></ce:date-accepted><ce:abstract><ce:section-title>Abstract</ce:section-title><ce:abstract-sec><ce:simple-para>This article presents the results of ab initio SCF-MO calculations on both the electronic structure and vibrational spectra of the cyclopropenyl cation (C<ce:inf>3</ce:inf>H<ce:inf>3</ce:inf><ce:sup>+</ce:sup>) and its fluoroderivatives, C<ce:inf>3</ce:inf>H<ce:inf>2</ce:inf>F<ce:sup>+</ce:sup>, C<ce:inf>3</ce:inf>HF<ce:inf>2</ce:inf><ce:sup>+</ce:sup> and C<ce:inf>3</ce:inf>F<ce:inf>3</ce:inf><ce:sup>+</ce:sup>. A very simple and unambiguous criterion for choosing the combination of diffuse and polarization functions which, together with the 6311G basis set, best describes the electron distribution in these ions is presented. The electronic structures of the cations are analysed in detail; particular emphasis is given to the analysis of the electronic effects due to successive hydrogen-by-fluorine replacements. The results of vibrational normal mode analysis carried out for all hydrogen-deuterium isotopomers of the studied ions are presented and compared with the available experimental data. The theoretical results are used both to review some band assignments previously proposed for the fluorosubstituted molecules and to give a stronger theoretical foundation to the general interpretation of the vibrational spectra of these compounds.</ce:simple-para></ce:abstract-sec></ce:abstract></head></converted-article></istex:document></istex:metadataXml><mods version="3.6"><titleInfo><title>An electronic and vibrational study of the cyclopropenyl ion and its fluoroderivatives</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>An electronic and vibrational study of the cyclopropenyl ion and its fluoroderivatives</title></titleInfo><name type="personal"><namePart type="given">Sérgio E.</namePart><namePart type="family">Galembeck</namePart><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, Av. Luis Freire s/n, Recife-PE, Brazil</affiliation><affiliation>1 Permanent address: Departamento de Quimica, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. dos Bandeirantes, 3900, 14040-901 Riberão Preto-SP, Brazil.</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Rui</namePart><namePart type="family">Fausto</namePart><affiliation>Corresponding author.</affiliation><affiliation>Departamento de Química, Universidade de Coimbra, P-3049 Coimbra, Portugal</affiliation><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">1994</dateIssued><dateValid encoding="w3cdtf">1994-06-06</dateValid><copyrightDate encoding="w3cdtf">1995</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">This article presents the results of ab initio SCF-MO calculations on both the electronic structure and vibrational spectra of the cyclopropenyl cation (C3H3+) and its fluoroderivatives, C3H2F+, C3HF2+ and C3F3+. A very simple and unambiguous criterion for choosing the combination of diffuse and polarization functions which, together with the 6311G basis set, best describes the electron distribution in these ions is presented. The electronic structures of the cations are analysed in detail; particular emphasis is given to the analysis of the electronic effects due to successive hydrogen-by-fluorine replacements. The results of vibrational normal mode analysis carried out for all hydrogen-deuterium isotopomers of the studied ions are presented and compared with the available experimental data. 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