An ab initio study of the molecular properties of the acetylene-HX hydrogen complexes
Identifieur interne : 001024 ( Istex/Corpus ); précédent : 001023; suivant : 001025An ab initio study of the molecular properties of the acetylene-HX hydrogen complexes
Auteurs : Regiane C. M. U. Araújo ; Mozart N. RamosSource :
- Journal of Molecular Structure: THEOCHEM [ 0166-1280 ] ; 1996.
Abstract
MP2/6–311++G∗∗ ab initio molecular orbital calculations indicate that larger ΔQcorr intermolecular charge transfer values are associated with stronger hydrogen bonds in the acetylene-HX complexes where X is F, Cl, CN, NC or CCH. The MP2/6–311++G∗∗ H-bond lengths are in very good agreement with the corresponding experimental values. The HX stretching frequency is shifted downward upon H-bond formation. Its displacement shows an excellent linear correlation with the intermolecular charge transfer, in agreement with the experimental behaviour previously observed in such complexes. As expected, the more pronounced effect on the IR intensities occurs with the HX stretching intensity, and it is much enhanced after complexation owing to the charge-flux term. The new low-frequency vibrational modes arising from complexation show several interesting features and their normal modes are schematically described herein.
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DOI: 10.1016/0166-1280(96)04536-8
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<record><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title>An ab initio study of the molecular properties of the acetylene-HX hydrogen complexes</title><author><name sortKey="Araujo, Regiane C M U" sort="Araujo, Regiane C M U" uniqKey="Araujo R" first="Regiane C. M. U." last="Araújo">Regiane C. M. U. Araújo</name><affiliation><mods:affiliation>Departamento de Química, Universidade Federal da Paraíba, 58036-300 João Pessoa (PB, 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 Química Fundamental, Universidade Federal de Pernambuco, 50739-901 Recife (PE, Brazil</mods:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:A8C7A9649C97040BFD1E3D4B6CA22DD0D845B35A</idno><date when="1996" year="1996">1996</date><idno type="doi">10.1016/0166-1280(96)04536-8</idno><idno type="url">https://api.istex.fr/document/A8C7A9649C97040BFD1E3D4B6CA22DD0D845B35A/fulltext/pdf</idno><idno type="wicri:Area/Istex/Corpus">001024</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a">An ab initio study of the molecular properties of the acetylene-HX hydrogen complexes</title><author><name sortKey="Araujo, Regiane C M U" sort="Araujo, Regiane C M U" uniqKey="Araujo R" first="Regiane C. M. U." last="Araújo">Regiane C. M. U. Araújo</name><affiliation><mods:affiliation>Departamento de Química, Universidade Federal da Paraíba, 58036-300 João Pessoa (PB, 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 Química Fundamental, Universidade Federal de Pernambuco, 50739-901 Recife (PE, Brazil</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="1996">1996</date><biblScope unit="volume">366</biblScope><biblScope unit="issue">3</biblScope><biblScope unit="page" from="233">233</biblScope><biblScope unit="page" to="240">240</biblScope></imprint><idno type="ISSN">0166-1280</idno></series><idno type="istex">A8C7A9649C97040BFD1E3D4B6CA22DD0D845B35A</idno><idno type="DOI">10.1016/0166-1280(96)04536-8</idno><idno type="PII">0166-1280(96)04536-8</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">MP2/6–311++G∗∗ ab initio molecular orbital calculations indicate that larger ΔQcorr intermolecular charge transfer values are associated with stronger hydrogen bonds in the acetylene-HX complexes where X is F, Cl, CN, NC or CCH. The MP2/6–311++G∗∗ H-bond lengths are in very good agreement with the corresponding experimental values. The HX stretching frequency is shifted downward upon H-bond formation. Its displacement shows an excellent linear correlation with the intermolecular charge transfer, in agreement with the experimental behaviour previously observed in such complexes. As expected, the more pronounced effect on the IR intensities occurs with the HX stretching intensity, and it is much enhanced after complexation owing to the charge-flux term. The new low-frequency vibrational modes arising from complexation show several interesting features and their normal modes are schematically described herein.</div></front></TEI><istex><corpusName>elsevier</corpusName><author><json:item><name>Regiane C.M.U. Araújo</name><affiliations><json:string>Departamento de Química, Universidade Federal da Paraíba, 58036-300 João Pessoa (PB, Brazil</json:string></affiliations></json:item><json:item><name>Mozart N. Ramos</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-901 Recife (PE, Brazil</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>Ab initio calculation</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Acetylene</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Hydrogen bonding</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Infrared</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Molecular complex</value></json:item></subject><language><json:string>eng</json:string></language><abstract>MP2/6–311++G∗∗ ab initio molecular orbital calculations indicate that larger ΔQcorr intermolecular charge transfer values are associated with stronger hydrogen bonds in the acetylene-HX complexes where X is F, Cl, CN, NC or CCH. The MP2/6–311++G∗∗ H-bond lengths are in very good agreement with the corresponding experimental values. The HX stretching frequency is shifted downward upon H-bond formation. Its displacement shows an excellent linear correlation with the intermolecular charge transfer, in agreement with the experimental behaviour previously observed in such complexes. As expected, the more pronounced effect on the IR intensities occurs with the HX stretching intensity, and it is much enhanced after complexation owing to the charge-flux term. The new low-frequency vibrational modes arising from complexation show several interesting features and their normal modes are schematically described herein.</abstract><qualityIndicators><score>4.271</score><pdfVersion>1.2</pdfVersion><pdfPageSize>540 x 720 pts</pdfPageSize><refBibsNative>true</refBibsNative><keywordCount>5</keywordCount><abstractCharCount>922</abstractCharCount><pdfWordCount>2735</pdfWordCount><pdfCharCount>18471</pdfCharCount><pdfPageCount>8</pdfPageCount><abstractWordCount>128</abstractWordCount></qualityIndicators><title>An ab initio study of the molecular properties of the acetylene-HX hydrogen complexes</title><pii><json:string>0166-1280(96)04536-8</json:string></pii><genre><json:string>research-article</json:string></genre><host><volume>366</volume><pii><json:string>S0166-1280(00)X0031-0</json:string></pii><pages><last>240</last><first>233</first></pages><issn><json:string>0166-1280</json:string></issn><issue>3</issue><genre></genre><language><json:string>unknown</json:string></language><title>Journal of Molecular Structure: THEOCHEM</title><publicationDate>1996</publicationDate></host><categories><wos><json:string>CHEMISTRY, PHYSICAL</json:string></wos></categories><publicationDate>1996</publicationDate><copyrightDate>1996</copyrightDate><doi><json:string>10.1016/0166-1280(96)04536-8</json:string></doi><id>A8C7A9649C97040BFD1E3D4B6CA22DD0D845B35A</id><fulltext><json:item><original>true</original><mimetype>application/pdf</mimetype><extension>pdf</extension><uri>https://api.istex.fr/document/A8C7A9649C97040BFD1E3D4B6CA22DD0D845B35A/fulltext/pdf</uri></json:item><json:item><original>false</original><mimetype>application/zip</mimetype><extension>zip</extension><uri>https://api.istex.fr/document/A8C7A9649C97040BFD1E3D4B6CA22DD0D845B35A/fulltext/zip</uri></json:item><istex:fulltextTEI uri="https://api.istex.fr/document/A8C7A9649C97040BFD1E3D4B6CA22DD0D845B35A/fulltext/tei"><teiHeader><fileDesc><titleStmt><title level="a">An ab initio study of the molecular properties of the acetylene-HX hydrogen complexes</title></titleStmt><publicationStmt><authority>ISTEX</authority><publisher>ELSEVIER</publisher><date>1996</date></publicationStmt><sourceDesc><biblStruct type="inbook"><analytic><title level="a">An ab initio study of the molecular properties of the acetylene-HX hydrogen complexes</title><author><persName><forename type="first">Regiane C.M.U.</forename><surname>Araújo</surname></persName><affiliation>Departamento de Química, Universidade Federal da Paraíba, 58036-300 João Pessoa (PB, Brazil</affiliation></author><author><persName><forename type="first">Mozart N.</forename><surname>Ramos</surname></persName><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-901 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)X0031-0</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1996"></date><biblScope unit="volume">366</biblScope><biblScope unit="issue">3</biblScope><biblScope unit="page" from="233">233</biblScope><biblScope unit="page" to="240">240</biblScope></imprint></monogr><idno type="istex">A8C7A9649C97040BFD1E3D4B6CA22DD0D845B35A</idno><idno type="DOI">10.1016/0166-1280(96)04536-8</idno><idno type="PII">0166-1280(96)04536-8</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>1996</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>MP2/6–311++G∗∗ ab initio molecular orbital calculations indicate that larger ΔQcorr intermolecular charge transfer values are associated with stronger hydrogen bonds in the acetylene-HX complexes where X is F, Cl, CN, NC or CCH. The MP2/6–311++G∗∗ H-bond lengths are in very good agreement with the corresponding experimental values. The HX stretching frequency is shifted downward upon H-bond formation. Its displacement shows an excellent linear correlation with the intermolecular charge transfer, in agreement with the experimental behaviour previously observed in such complexes. As expected, the more pronounced effect on the IR intensities occurs with the HX stretching intensity, and it is much enhanced after complexation owing to the charge-flux term. The new low-frequency vibrational modes arising from complexation show several interesting features and their normal modes are schematically described herein.</p></abstract><textClass><keywords scheme="keyword"><list><head>Keywords</head><item><term>Ab initio calculation</term></item><item><term>Acetylene</term></item><item><term>Hydrogen bonding</term></item><item><term>Infrared</term></item><item><term>Molecular complex</term></item></list></keywords></textClass></profileDesc><revisionDesc><change when="1996-03-01">Registration</change><change when="1996">Published</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><original>false</original><mimetype>text/plain</mimetype><extension>txt</extension><uri>https://api.istex.fr/document/A8C7A9649C97040BFD1E3D4B6CA22DD0D845B35A/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>96045368</aid><ce:pii>0166-1280(96)04536-8</ce:pii><ce:doi>10.1016/0166-1280(96)04536-8</ce:doi><ce:copyright type="unknown" year="1996"></ce:copyright></item-info><head><ce:title>An ab initio study of the molecular properties of the acetylene-HX hydrogen complexes</ce:title><ce:author-group><ce:author><ce:given-name>Regiane C.M.U.</ce:given-name><ce:surname>Araújo</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="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, Universidade Federal da Paraíba, 58036-300 João Pessoa (PB, Brazil</ce:textfn></ce:affiliation><ce:affiliation id="AFF2"><ce:label>b</ce:label><ce:textfn>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-901 Recife (PE, Brazil</ce:textfn></ce:affiliation></ce:author-group><ce:date-received day="17" month="1" year="1996"></ce:date-received><ce:date-accepted day="1" month="3" year="1996"></ce:date-accepted><ce:abstract><ce:section-title>Abstract</ce:section-title><ce:abstract-sec><ce:simple-para>MP2/6–311++G<ce:sup>∗∗</ce:sup> ab initio molecular orbital calculations indicate that larger <ce:italic>ΔQ</ce:italic><ce:sup><ce:italic>corr</ce:italic></ce:sup> intermolecular charge transfer values are associated with stronger hydrogen bonds in the acetylene-HX complexes where X is F, Cl, CN, NC or CCH. The MP2/6–311++G<ce:sup>∗∗</ce:sup> H-bond lengths are in very good agreement with the corresponding experimental values.</ce:simple-para><ce:simple-para>The HX stretching frequency is shifted downward upon H-bond formation. Its displacement shows an excellent linear correlation with the intermolecular charge transfer, in agreement with the experimental behaviour previously observed in such complexes. As expected, the more pronounced effect on the IR intensities occurs with the HX stretching intensity, and it is much enhanced after complexation owing to the charge-flux term.</ce:simple-para><ce:simple-para>The new low-frequency vibrational modes arising from complexation show several interesting features and their normal modes are schematically described herein.</ce:simple-para></ce:abstract-sec></ce:abstract><ce:keywords><ce:section-title>Keywords</ce:section-title><ce:keyword><ce:text>Ab initio calculation</ce:text></ce:keyword><ce:keyword><ce:text>Acetylene</ce:text></ce:keyword><ce:keyword><ce:text>Hydrogen bonding</ce:text></ce:keyword><ce:keyword><ce:text>Infrared</ce:text></ce:keyword><ce:keyword><ce:text>Molecular complex</ce:text></ce:keyword></ce:keywords></head></converted-article></istex:document></istex:metadataXml><mods version="3.6"><titleInfo><title>An ab initio study of the molecular properties of the acetylene-HX hydrogen complexes</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>An ab initio study of the molecular properties of the acetylene-HX hydrogen complexes</title></titleInfo><name type="personal"><namePart type="given">Regiane C.M.U.</namePart><namePart type="family">Araújo</namePart><affiliation>Departamento de Química, Universidade Federal da Paraíba, 58036-300 João Pessoa (PB, 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 Química Fundamental, Universidade Federal de Pernambuco, 50739-901 Recife (PE, Brazil</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">1996</dateIssued><dateValid encoding="w3cdtf">1996-03-01</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">MP2/6–311++G∗∗ ab initio molecular orbital calculations indicate that larger ΔQcorr intermolecular charge transfer values are associated with stronger hydrogen bonds in the acetylene-HX complexes where X is F, Cl, CN, NC or CCH. The MP2/6–311++G∗∗ H-bond lengths are in very good agreement with the corresponding experimental values. The HX stretching frequency is shifted downward upon H-bond formation. Its displacement shows an excellent linear correlation with the intermolecular charge transfer, in agreement with the experimental behaviour previously observed in such complexes. As expected, the more pronounced effect on the IR intensities occurs with the HX stretching intensity, and it is much enhanced after complexation owing to the charge-flux term. The new low-frequency vibrational modes arising from complexation show several interesting features and their normal modes are schematically described herein.</abstract><subject><genre>Keywords</genre><topic>Ab initio calculation</topic><topic>Acetylene</topic><topic>Hydrogen bonding</topic><topic>Infrared</topic><topic>Molecular complex</topic></subject><relatedItem type="host"><titleInfo><title>Journal of Molecular Structure: THEOCHEM</title></titleInfo><titleInfo type="abbreviated"><title>THEOCH</title></titleInfo><originInfo><dateIssued encoding="w3cdtf">19960826</dateIssued></originInfo><identifier type="ISSN">0166-1280</identifier><identifier type="PII">S0166-1280(00)X0031-0</identifier><part><date>19960826</date><detail type="volume"><number>366</number><caption>vol.</caption></detail><detail type="issue"><number>3</number><caption>no.</caption></detail><extent unit="issue pages"><start>147</start><end>271</end></extent><extent unit="pages"><start>233</start><end>240</end></extent></part></relatedItem><identifier type="istex">A8C7A9649C97040BFD1E3D4B6CA22DD0D845B35A</identifier><identifier type="DOI">10.1016/0166-1280(96)04536-8</identifier><identifier type="PII">0166-1280(96)04536-8</identifier><recordInfo><recordOrigin>ELSEVIER</recordOrigin></recordInfo></mods></metadata><enrichments><istex:catWosTEI uri="https://api.istex.fr/document/A8C7A9649C97040BFD1E3D4B6CA22DD0D845B35A/enrichments/catWos"><teiHeader><profileDesc><textClass><classCode scheme="WOS">CHEMISTRY, PHYSICAL</classCode></textClass></profileDesc></teiHeader></istex:catWosTEI></enrichments><serie></serie></istex></record>Pour manipuler ce document sous Unix (Dilib)
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