Molecular structures, relative stabilities and electric dipole moments of HC7N, C7NH and HC7− x NC x ( x = 1 − 6): an ab initio investigation
Identifieur interne : 001784 ( Istex/Corpus ); précédent : 001783; suivant : 001785Molecular structures, relative stabilities and electric dipole moments of HC7N, C7NH and HC7− x NC x ( x = 1 − 6): an ab initio investigation
Auteurs : João Bosco P. Da Silva ; Benício B. Neto ; Mozart N. RamosSource :
- Journal of Molecular Structure: THEOCHEM [ 0166-1280 ] ; 1996.
Abstract
Ab initio MP2/4-31G∗∗ calculations are performed to determine the molecular structures, relative stabilities and dipole moments of HC7N and its isomers C7NH and HC7 − xNCx, with x = 1 − 6. HC7N is found to be the most stable structure, the other molecules being less stable by over 70 kcal mol−1, except for HC6NC, which is less stable by 34.3 kcal mol−1. All of the structures are strongly polar, with electric dipole moments in the range 4–12 D. The dipole moments of the molecules HCnN, CnNH and HCn−1NC also increase as n increases. Rotational constants (B0) are estimated using a scaling procedure based on MP2/4-31G∗∗ calculations performed on a group of similar molecules. The estimated B0 value for HC7N is 564.5 MHz, in excellent agreement with the experimental value of 564.00074 ± 0.000016 MHz.
Url:
DOI: 10.1016/S0166-1280(96)04734-3
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Da Silva</name><affiliation><mods:affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-907 Recife (PE, Brazil</mods:affiliation></affiliation><affiliation><mods:affiliation>E-mail: paraiso@npd.ufpe.br</mods:affiliation></affiliation></author><author><name sortKey="Neto, Benicio B" sort="Neto, Benicio B" uniqKey="Neto B" first="Benício B." last="Neto">Benício B. Neto</name><affiliation><mods:affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-907 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 Química Fundamental, Universidade Federal de Pernambuco, 50739-907 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">389</biblScope><biblScope unit="issue">3</biblScope><biblScope unit="page" from="279">279</biblScope><biblScope unit="page" to="283">283</biblScope></imprint><idno type="ISSN">0166-1280</idno></series><idno type="istex">A912CA3FCC08910EF5C64147D288257FB8F56AA9</idno><idno type="DOI">10.1016/S0166-1280(96)04734-3</idno><idno type="PII">S0166-1280(96)04734-3</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">Ab initio MP2/4-31G∗∗ calculations are performed to determine the molecular structures, relative stabilities and dipole moments of HC7N and its isomers C7NH and HC7 − xNCx, with x = 1 − 6. HC7N is found to be the most stable structure, the other molecules being less stable by over 70 kcal mol−1, except for HC6NC, which is less stable by 34.3 kcal mol−1. All of the structures are strongly polar, with electric dipole moments in the range 4–12 D. The dipole moments of the molecules HCnN, CnNH and HCn−1NC also increase as n increases. Rotational constants (B0) are estimated using a scaling procedure based on MP2/4-31G∗∗ calculations performed on a group of similar molecules. The estimated B0 value for HC7N is 564.5 MHz, in excellent agreement with the experimental value of 564.00074 ± 0.000016 MHz.</div></front></TEI><istex><corpusName>elsevier</corpusName><author><json:item><name>João Bosco P. da Silva</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-907 Recife (PE, Brazil</json:string><json:string>E-mail: paraiso@npd.ufpe.br</json:string></affiliations></json:item><json:item><name>Benício B. Neto</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-907 Recife (PE, Brazil</json:string></affiliations></json:item><json:item><name>Mozart N. Ramos</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-907 Recife (PE, Brazil</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>Cyanopolyacetylenes</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Interstellar medium</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Ab initio calculations</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Rotational constants</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Dipole moments</value></json:item></subject><language><json:string>eng</json:string></language><abstract>Ab initio MP2/4-31G∗∗ calculations are performed to determine the molecular structures, relative stabilities and dipole moments of HC7N and its isomers C7NH and HC7 − xNCx, with x = 1 − 6. HC7N is found to be the most stable structure, the other molecules being less stable by over 70 kcal mol−1, except for HC6NC, which is less stable by 34.3 kcal mol−1. All of the structures are strongly polar, with electric dipole moments in the range 4–12 D. The dipole moments of the molecules HCnN, CnNH and HCn−1NC also increase as n increases. Rotational constants (B0) are estimated using a scaling procedure based on MP2/4-31G∗∗ calculations performed on a group of similar molecules. The estimated B0 value for HC7N is 564.5 MHz, in excellent agreement with the experimental value of 564.00074 ± 0.000016 MHz.</abstract><qualityIndicators><score>3.486</score><pdfVersion>1.2</pdfVersion><pdfPageSize>540 x 720 pts</pdfPageSize><refBibsNative>true</refBibsNative><keywordCount>5</keywordCount><abstractCharCount>805</abstractCharCount><pdfWordCount>1866</pdfWordCount><pdfCharCount>12144</pdfCharCount><pdfPageCount>5</pdfPageCount><abstractWordCount>135</abstractWordCount></qualityIndicators><title>Molecular structures, relative stabilities and electric dipole moments of HC7N, C7NH and HC7− x NC x ( x = 1 − 6): an ab initio investigation</title><pii><json:string>S0166-1280(96)04734-3</json:string></pii><genre><json:string>research-article</json:string></genre><host><volume>389</volume><pii><json:string>S0166-1280(00)X0038-3</json:string></pii><pages><last>283</last><first>279</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>1997</publicationDate></host><categories><wos><json:string>CHEMISTRY, PHYSICAL</json:string></wos></categories><publicationDate>1996</publicationDate><copyrightDate>1997</copyrightDate><doi><json:string>10.1016/S0166-1280(96)04734-3</json:string></doi><id>A912CA3FCC08910EF5C64147D288257FB8F56AA9</id><fulltext><json:item><original>true</original><mimetype>application/pdf</mimetype><extension>pdf</extension><uri>https://api.istex.fr/document/A912CA3FCC08910EF5C64147D288257FB8F56AA9/fulltext/pdf</uri></json:item><json:item><original>false</original><mimetype>application/zip</mimetype><extension>zip</extension><uri>https://api.istex.fr/document/A912CA3FCC08910EF5C64147D288257FB8F56AA9/fulltext/zip</uri></json:item><istex:fulltextTEI uri="https://api.istex.fr/document/A912CA3FCC08910EF5C64147D288257FB8F56AA9/fulltext/tei"><teiHeader><fileDesc><titleStmt><title level="a">Molecular structures, relative stabilities and electric dipole moments of HC7N, C7NH and HC7− x NC x ( x = 1 − 6): an ab initio investigation</title></titleStmt><publicationStmt><authority>ISTEX</authority><publisher>ELSEVIER</publisher><date>1997</date></publicationStmt><sourceDesc><biblStruct type="inbook"><analytic><title level="a">Molecular structures, relative stabilities and electric dipole moments of HC7N, C7NH and HC7− x NC x ( x = 1 − 6): an ab initio investigation</title><author><persName><forename type="first">João Bosco P.</forename><surname>da Silva</surname></persName><email>paraiso@npd.ufpe.br</email><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-907 Recife (PE, Brazil</affiliation></author><author><persName><forename type="first">Benício B.</forename><surname>Neto</surname></persName><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-907 Recife (PE, Brazil</affiliation></author><author><persName><forename type="first">Mozart N.</forename><surname>Ramos</surname></persName><note type="correspondence"><p>Corresponding author.</p></note><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-907 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)X0038-3</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1996"></date><biblScope unit="volume">389</biblScope><biblScope unit="issue">3</biblScope><biblScope unit="page" from="279">279</biblScope><biblScope unit="page" to="283">283</biblScope></imprint></monogr><idno type="istex">A912CA3FCC08910EF5C64147D288257FB8F56AA9</idno><idno type="DOI">10.1016/S0166-1280(96)04734-3</idno><idno type="PII">S0166-1280(96)04734-3</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>1997</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>Ab initio MP2/4-31G∗∗ calculations are performed to determine the molecular structures, relative stabilities and dipole moments of HC7N and its isomers C7NH and HC7 − xNCx, with x = 1 − 6. HC7N is found to be the most stable structure, the other molecules being less stable by over 70 kcal mol−1, except for HC6NC, which is less stable by 34.3 kcal mol−1. All of the structures are strongly polar, with electric dipole moments in the range 4–12 D. The dipole moments of the molecules HCnN, CnNH and HCn−1NC also increase as n increases. Rotational constants (B0) are estimated using a scaling procedure based on MP2/4-31G∗∗ calculations performed on a group of similar molecules. The estimated B0 value for HC7N is 564.5 MHz, in excellent agreement with the experimental value of 564.00074 ± 0.000016 MHz.</p></abstract><textClass><keywords scheme="keyword"><list><head>Keywords</head><item><term>Cyanopolyacetylenes</term></item><item><term>Interstellar medium</term></item><item><term>Ab initio calculations</term></item><item><term>Rotational constants</term></item><item><term>Dipole moments</term></item></list></keywords></textClass></profileDesc><revisionDesc><change when="1996-05-29">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/A912CA3FCC08910EF5C64147D288257FB8F56AA9/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>96047343</aid><ce:pii>S0166-1280(96)04734-3</ce:pii><ce:doi>10.1016/S0166-1280(96)04734-3</ce:doi><ce:copyright type="unknown" year="1997"></ce:copyright></item-info><head><ce:title>Molecular structures, relative stabilities and electric dipole moments of HC<ce:inf>7</ce:inf>N, C<ce:inf>7</ce:inf>NH and HC<ce:inf>7−<ce:italic>x</ce:italic></ce:inf>NC<ce:inf><ce:italic>x</ce:italic></ce:inf>(<ce:italic>x</ce:italic> = 1 − 6): an ab initio investigation</ce:title><ce:author-group><ce:author><ce:given-name>João Bosco P.</ce:given-name><ce:surname>da Silva</ce:surname><ce:e-address>paraiso@npd.ufpe.br</ce:e-address></ce:author><ce:author><ce:given-name>Benício B.</ce:given-name><ce:surname>Neto</ce:surname></ce:author><ce:author><ce:given-name>Mozart N.</ce:given-name><ce:surname>Ramos</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, 50739-907 Recife (PE, Brazil</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="27" month="12" year="1995"></ce:date-received><ce:date-accepted day="29" month="5" year="1996"></ce:date-accepted><ce:abstract><ce:section-title>Abstract</ce:section-title><ce:abstract-sec><ce:simple-para>Ab initio MP2/4-31G<ce:sup>∗∗</ce:sup> calculations are performed to determine the molecular structures, relative stabilities and dipole moments of HC<ce:inf>7</ce:inf>N and its isomers C<ce:inf>7</ce:inf>NH and HC<ce:inf>7 − <ce:italic>x</ce:italic></ce:inf>NC<ce:inf><ce:italic>x</ce:italic></ce:inf>, with <ce:italic>x</ce:italic> = 1 − 6. HC<ce:inf>7</ce:inf>N is found to be the most stable structure, the other molecules being less stable by over 70 kcal mol<ce:sup>−1</ce:sup>, except for HC<ce:inf>6</ce:inf>NC, which is less stable by 34.3 kcal mol<ce:sup>−1</ce:sup>. All of the structures are strongly polar, with electric dipole moments in the range 4–12 D. The dipole moments of the molecules HC<ce:inf><ce:italic>n</ce:italic></ce:inf>N, C<ce:inf><ce:italic>n</ce:italic></ce:inf>NH and HC<ce:inf><ce:italic>n</ce:italic>−1</ce:inf>NC also increase as <ce:italic>n</ce:italic> increases. Rotational constants (<ce:italic>B</ce:italic><ce:inf>0</ce:inf>) are estimated using a scaling procedure based on MP2/4-31G<ce:sup>∗∗</ce:sup> calculations performed on a group of similar molecules. The estimated <ce:italic>B</ce:italic><ce:inf>0</ce:inf> value for HC<ce:inf>7</ce:inf>N is 564.5 MHz, in excellent agreement with the experimental value of 564.00074 ± 0.000016 MHz.</ce:simple-para></ce:abstract-sec></ce:abstract><ce:keywords><ce:section-title>Keywords</ce:section-title><ce:keyword><ce:text>Cyanopolyacetylenes</ce:text></ce:keyword><ce:keyword><ce:text>Interstellar medium</ce:text></ce:keyword><ce:keyword><ce:text>Ab initio calculations</ce:text></ce:keyword><ce:keyword><ce:text>Rotational constants</ce:text></ce:keyword><ce:keyword><ce:text>Dipole moments</ce:text></ce:keyword></ce:keywords></head></converted-article></istex:document></istex:metadataXml><mods version="3.6"><titleInfo><title>Molecular structures, relative stabilities and electric dipole moments of HC7N, C7NH and HC7− x NC x ( x = 1 − 6): an ab initio investigation</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>Molecular structures, relative stabilities and electric dipole moments of HC</title></titleInfo><name type="personal"><namePart type="given">João Bosco P.</namePart><namePart type="family">da Silva</namePart><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-907 Recife (PE, Brazil</affiliation><affiliation>E-mail: paraiso@npd.ufpe.br</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Benício B.</namePart><namePart type="family">Neto</namePart><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739-907 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 Química Fundamental, Universidade Federal de Pernambuco, 50739-907 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">1996</dateIssued><dateValid encoding="w3cdtf">1996-05-29</dateValid><copyrightDate encoding="w3cdtf">1997</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">Ab initio MP2/4-31G∗∗ calculations are performed to determine the molecular structures, relative stabilities and dipole moments of HC7N and its isomers C7NH and HC7 − xNCx, with x = 1 − 6. HC7N is found to be the most stable structure, the other molecules being less stable by over 70 kcal mol−1, except for HC6NC, which is less stable by 34.3 kcal mol−1. All of the structures are strongly polar, with electric dipole moments in the range 4–12 D. The dipole moments of the molecules HCnN, CnNH and HCn−1NC also increase as n increases. Rotational constants (B0) are estimated using a scaling procedure based on MP2/4-31G∗∗ calculations performed on a group of similar molecules. The estimated B0 value for HC7N is 564.5 MHz, in excellent agreement with the experimental value of 564.00074 ± 0.000016 MHz.</abstract><subject><genre>Keywords</genre><topic>Cyanopolyacetylenes</topic><topic>Interstellar medium</topic><topic>Ab initio calculations</topic><topic>Rotational constants</topic><topic>Dipole moments</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">19970131</dateIssued></originInfo><identifier type="ISSN">0166-1280</identifier><identifier type="PII">S0166-1280(00)X0038-3</identifier><part><date>19970131</date><detail type="volume"><number>389</number><caption>vol.</caption></detail><detail type="issue"><number>3</number><caption>no.</caption></detail><extent unit="issue pages"><start>203</start><end>299</end></extent><extent unit="pages"><start>279</start><end>283</end></extent></part></relatedItem><identifier type="istex">A912CA3FCC08910EF5C64147D288257FB8F56AA9</identifier><identifier type="DOI">10.1016/S0166-1280(96)04734-3</identifier><identifier type="PII">S0166-1280(96)04734-3</identifier><recordInfo><recordOrigin>ELSEVIER</recordOrigin></recordInfo></mods></metadata><enrichments><istex:catWosTEI uri="https://api.istex.fr/document/A912CA3FCC08910EF5C64147D288257FB8F56AA9/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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