Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study
Identifieur interne : 002734 ( Istex/Corpus ); précédent : 002733; suivant : 002735Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study
Auteurs : João Bosco P. Da Silva ; Nivan B. Da Costa ; Mozart N. Ramos ; Rui FaustoSource :
- Journal of Molecular Structure [ 0022-2860 ] ; 1995.
Abstract
The vibrational and conformational properties exhibited by nethyl nitrite (CH3ONO) were studied by ab initio MO methods (HF-SCF and MP2) using both the 6-31G and 6-311G basis sets without or with the inclusion of diffuse and/or polarization functions. Fully optimized geometries, relative stabilities, dipole moments and harmonic force fields for both the cis and trans conformers of this molecule were determined and the results compared with available experimental data. In agreement with the experimental results, the calculations involving polarization functions at the MP2 level of theory indicate that the most stable conformer of methyl nitrite is the planar cis conformer, where the methyl group is eclipsing the NO bond, while the trans form was predicted to have a higher energy than this form by about 4 kJ mol−1. The conformational dependence of some relevant structural parameters was used to characterize the most important intramolecular interactions present in the studied conformers, and their calculated infrared spectra were used to review previous assignments of the experimentally observed bands for both the normal and deuterated (CD3ONO) species. Chemometrics methods (principal components and two-level factorial designing) were used both to analyze the effect of changing the basis set and level of theory used to perform the calculations, and to aid comparison between the experimental and calculated vibrational spectra.
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DOI: 10.1016/0022-2860(95)09028-2
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Ramos</name><affiliation><mods:affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, 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:9BA45866223BC84430854C13015AA21085C2895E</idno><date when="1996" year="1996">1996</date><idno type="doi">10.1016/0022-2860(95)09028-2</idno><idno type="url">https://api.istex.fr/document/9BA45866223BC84430854C13015AA21085C2895E/fulltext/pdf</idno><idno type="wicri:Area/Istex/Corpus">002734</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a">Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study</title><author><name sortKey="Da Silva, Joao Bosco P" sort="Da Silva, Joao Bosco P" uniqKey="Da Silva J" first="João Bosco P." last="Da Silva">João Bosco P. Da Silva</name><affiliation><mods:affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, Brazil</mods:affiliation></affiliation></author><author><name sortKey="Da Costa, Nivan B" sort="Da Costa, Nivan B" uniqKey="Da Costa N" first="Nivan B." last="Da Costa">Nivan B. Da Costa</name><affiliation><mods:affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, Brazil</mods:affiliation></affiliation></author><author><name sortKey="Ramos, Mozart N" sort="Ramos, Mozart N" uniqKey="Ramos M" first="Mozart N." last="Ramos">Mozart N. Ramos</name><affiliation><mods:affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, 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</title><title level="j" type="abbrev">MOLSTR</title><idno type="ISSN">0022-2860</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1995">1995</date><biblScope unit="volume">375</biblScope><biblScope unit="issue">1–2</biblScope><biblScope unit="page" from="153">153</biblScope><biblScope unit="page" to="180">180</biblScope></imprint><idno type="ISSN">0022-2860</idno></series><idno type="istex">9BA45866223BC84430854C13015AA21085C2895E</idno><idno type="DOI">10.1016/0022-2860(95)09028-2</idno><idno type="PII">0022-2860(95)09028-2</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0022-2860</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The vibrational and conformational properties exhibited by nethyl nitrite (CH3ONO) were studied by ab initio MO methods (HF-SCF and MP2) using both the 6-31G and 6-311G basis sets without or with the inclusion of diffuse and/or polarization functions. Fully optimized geometries, relative stabilities, dipole moments and harmonic force fields for both the cis and trans conformers of this molecule were determined and the results compared with available experimental data. In agreement with the experimental results, the calculations involving polarization functions at the MP2 level of theory indicate that the most stable conformer of methyl nitrite is the planar cis conformer, where the methyl group is eclipsing the NO bond, while the trans form was predicted to have a higher energy than this form by about 4 kJ mol−1. The conformational dependence of some relevant structural parameters was used to characterize the most important intramolecular interactions present in the studied conformers, and their calculated infrared spectra were used to review previous assignments of the experimentally observed bands for both the normal and deuterated (CD3ONO) species. Chemometrics methods (principal components and two-level factorial designing) were used both to analyze the effect of changing the basis set and level of theory used to perform the calculations, and to aid comparison between the experimental and calculated vibrational spectra.</div></front></TEI><istex><corpusName>elsevier</corpusName><author><json:item><name>João Bosco P. da Silva</name><affiliations><json:string>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, Brazil</json:string></affiliations></json:item><json:item><name>Nivan B. da Costa</name><affiliations><json:string>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, Brazil</json:string></affiliations></json:item><json:item><name>Mozart N. Ramos</name><affiliations><json:string>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, 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>The vibrational and conformational properties exhibited by nethyl nitrite (CH3ONO) were studied by ab initio MO methods (HF-SCF and MP2) using both the 6-31G and 6-311G basis sets without or with the inclusion of diffuse and/or polarization functions. Fully optimized geometries, relative stabilities, dipole moments and harmonic force fields for both the cis and trans conformers of this molecule were determined and the results compared with available experimental data. In agreement with the experimental results, the calculations involving polarization functions at the MP2 level of theory indicate that the most stable conformer of methyl nitrite is the planar cis conformer, where the methyl group is eclipsing the NO bond, while the trans form was predicted to have a higher energy than this form by about 4 kJ mol−1. The conformational dependence of some relevant structural parameters was used to characterize the most important intramolecular interactions present in the studied conformers, and their calculated infrared spectra were used to review previous assignments of the experimentally observed bands for both the normal and deuterated (CD3ONO) species. Chemometrics methods (principal components and two-level factorial designing) were used both to analyze the effect of changing the basis set and level of theory used to perform the calculations, and to aid comparison between the experimental and calculated vibrational spectra.</abstract><qualityIndicators><score>7.568</score><pdfVersion>1.2</pdfVersion><pdfPageSize>576 x 749 pts</pdfPageSize><refBibsNative>true</refBibsNative><keywordCount>0</keywordCount><abstractCharCount>1450</abstractCharCount><pdfWordCount>10248</pdfWordCount><pdfCharCount>56709</pdfCharCount><pdfPageCount>28</pdfPageCount><abstractWordCount>214</abstractWordCount></qualityIndicators><title>Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study</title><pii><json:string>0022-2860(95)09028-2</json:string></pii><genre><json:string>research-article</json:string></genre><host><volume>375</volume><pii><json:string>S0022-2860(00)X0012-9</json:string></pii><pages><last>180</last><first>153</first></pages><issn><json:string>0022-2860</json:string></issn><issue>1–2</issue><genre></genre><language><json:string>unknown</json:string></language><title>Journal of Molecular Structure</title><publicationDate>1996</publicationDate></host><categories><wos><json:string>CHEMISTRY, PHYSICAL</json:string></wos></categories><publicationDate>1995</publicationDate><copyrightDate>1996</copyrightDate><doi><json:string>10.1016/0022-2860(95)09028-2</json:string></doi><id>9BA45866223BC84430854C13015AA21085C2895E</id><fulltext><json:item><original>true</original><mimetype>application/pdf</mimetype><extension>pdf</extension><uri>https://api.istex.fr/document/9BA45866223BC84430854C13015AA21085C2895E/fulltext/pdf</uri></json:item><json:item><original>false</original><mimetype>application/zip</mimetype><extension>zip</extension><uri>https://api.istex.fr/document/9BA45866223BC84430854C13015AA21085C2895E/fulltext/zip</uri></json:item><istex:fulltextTEI uri="https://api.istex.fr/document/9BA45866223BC84430854C13015AA21085C2895E/fulltext/tei"><teiHeader><fileDesc><titleStmt><title level="a">Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study</title></titleStmt><publicationStmt><authority>ISTEX</authority><publisher>ELSEVIER</publisher><date>1996</date></publicationStmt><sourceDesc><biblStruct type="inbook"><analytic><title level="a">Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study</title><author><persName><forename type="first">João Bosco P.</forename><surname>da Silva</surname></persName><affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, Brazil</affiliation></author><author><persName><forename type="first">Nivan B.</forename><surname>da Costa</surname></persName><affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, Brazil</affiliation></author><author><persName><forename type="first">Mozart N.</forename><surname>Ramos</surname></persName><affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, 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</title><title level="j" type="abbrev">MOLSTR</title><idno type="pISSN">0022-2860</idno><idno type="PII">S0022-2860(00)X0012-9</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1995"></date><biblScope unit="volume">375</biblScope><biblScope unit="issue">1–2</biblScope><biblScope unit="page" from="153">153</biblScope><biblScope unit="page" to="180">180</biblScope></imprint></monogr><idno type="istex">9BA45866223BC84430854C13015AA21085C2895E</idno><idno type="DOI">10.1016/0022-2860(95)09028-2</idno><idno type="PII">0022-2860(95)09028-2</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>1996</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>The vibrational and conformational properties exhibited by nethyl nitrite (CH3ONO) were studied by ab initio MO methods (HF-SCF and MP2) using both the 6-31G and 6-311G basis sets without or with the inclusion of diffuse and/or polarization functions. Fully optimized geometries, relative stabilities, dipole moments and harmonic force fields for both the cis and trans conformers of this molecule were determined and the results compared with available experimental data. In agreement with the experimental results, the calculations involving polarization functions at the MP2 level of theory indicate that the most stable conformer of methyl nitrite is the planar cis conformer, where the methyl group is eclipsing the NO bond, while the trans form was predicted to have a higher energy than this form by about 4 kJ mol−1. The conformational dependence of some relevant structural parameters was used to characterize the most important intramolecular interactions present in the studied conformers, and their calculated infrared spectra were used to review previous assignments of the experimentally observed bands for both the normal and deuterated (CD3ONO) species. Chemometrics methods (principal components and two-level factorial designing) were used both to analyze the effect of changing the basis set and level of theory used to perform the calculations, and to aid comparison between the experimental and calculated vibrational spectra.</p></abstract></profileDesc><revisionDesc><change when="1995-07-10">Registration</change><change when="1995">Published</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><original>false</original><mimetype>text/plain</mimetype><extension>txt</extension><uri>https://api.istex.fr/document/9BA45866223BC84430854C13015AA21085C2895E/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>MOLSTR</jid><aid>95090282</aid><ce:pii>0022-2860(95)09028-2</ce:pii><ce:doi>10.1016/0022-2860(95)09028-2</ce:doi><ce:copyright type="unknown" year="1996"></ce:copyright></item-info><head><ce:title>Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study</ce:title><ce:author-group><ce:author><ce:given-name>João Bosco P.</ce:given-name><ce:surname>da Silva</ce:surname><ce:cross-ref refid="AFF1"><ce:sup>a</ce:sup></ce:cross-ref></ce:author><ce:author><ce:given-name>Nivan B.</ce:given-name><ce:surname>da Costa</ce:surname><ce:cross-ref refid="AFF1"><ce:sup>a</ce:sup></ce:cross-ref></ce:author><ce:author><ce:given-name>Mozart N.</ce:given-name><ce:surname>Ramos</ce:surname><ce:cross-ref refid="AFF1"><ce:sup>a</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 Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, 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:author-group><ce:date-received day="22" month="5" year="1995"></ce:date-received><ce:date-accepted day="10" month="7" year="1995"></ce:date-accepted><ce:abstract><ce:section-title>Abstract</ce:section-title><ce:abstract-sec><ce:simple-para>The vibrational and conformational properties exhibited by nethyl nitrite (CH<ce:inf>3</ce:inf>ONO) were studied by ab initio MO methods (HF-SCF and MP2) using both the 6-31G and 6-311G basis sets without or with the inclusion of diffuse and/or polarization functions. Fully optimized geometries, relative stabilities, dipole moments and harmonic force fields for both the cis and trans conformers of this molecule were determined and the results compared with available experimental data. In agreement with the experimental results, the calculations involving polarization functions at the MP2 level of theory indicate that the most stable conformer of methyl nitrite is the planar cis conformer, where the methyl group is eclipsing the NO bond, while the trans form was predicted to have a higher energy than this form by about 4 kJ mol<ce:sup>−1</ce:sup>. The conformational dependence of some relevant structural parameters was used to characterize the most important intramolecular interactions present in the studied conformers, and their calculated infrared spectra were used to review previous assignments of the experimentally observed bands for both the normal and deuterated (CD<ce:inf>3</ce:inf>ONO) species. Chemometrics methods (principal components and two-level factorial designing) were used both to analyze the effect of changing the basis set and level of theory used to perform the calculations, and to aid comparison between the experimental and calculated vibrational spectra.</ce:simple-para></ce:abstract-sec></ce:abstract></head></converted-article></istex:document></istex:metadataXml><mods version="3.6"><titleInfo><title>Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study</title></titleInfo><name type="personal"><namePart type="given">João Bosco P.</namePart><namePart type="family">da Silva</namePart><affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, Brazil</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Nivan B.</namePart><namePart type="family">da Costa</namePart><affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, Brazil</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Mozart N.</namePart><namePart type="family">Ramos</namePart><affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50740-250, Recife-PE, 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">1995</dateIssued><dateValid encoding="w3cdtf">1995-07-10</dateValid><copyrightDate encoding="w3cdtf">1996</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 vibrational and conformational properties exhibited by nethyl nitrite (CH3ONO) were studied by ab initio MO methods (HF-SCF and MP2) using both the 6-31G and 6-311G basis sets without or with the inclusion of diffuse and/or polarization functions. Fully optimized geometries, relative stabilities, dipole moments and harmonic force fields for both the cis and trans conformers of this molecule were determined and the results compared with available experimental data. In agreement with the experimental results, the calculations involving polarization functions at the MP2 level of theory indicate that the most stable conformer of methyl nitrite is the planar cis conformer, where the methyl group is eclipsing the NO bond, while the trans form was predicted to have a higher energy than this form by about 4 kJ mol−1. The conformational dependence of some relevant structural parameters was used to characterize the most important intramolecular interactions present in the studied conformers, and their calculated infrared spectra were used to review previous assignments of the experimentally observed bands for both the normal and deuterated (CD3ONO) species. 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