ab initio calculations of the properties of the CNH·NCH and C3 NH·NCH linear complexes
Identifieur interne : 001236 ( Istex/Corpus ); précédent : 001235; suivant : 001237ab initio calculations of the properties of the CNH·NCH and C3 NH·NCH linear complexes
Auteurs : João Bosco ; P. Da Silva ; Mozart N. RamosSource :
- Journal of Molecular Structure: THEOCHEM [ 0166-1280 ] ; 1990.
Abstract
Ab initio LCAO-SCF calculations with a 4-31G∗∗ basis set are used to predict hydrogen-bond energy, spectroscopic constants and various electronic and vibrational properties of the CNH · NCH and C3NH · NCH linear complexes. Our calculations reveal that the addition of a C2 unit to the proton donor molecule increases the H-bond energy by 2.7 kcal mol−1 and the intennolecular charge transfer by 0.020 e. The intramolecular vibrational frequencies and their shifts, the new intermolecular frequencies, as well as the absolute intensities and their changes due to complex formation, are analyzed. The latter are interpreted in terms of equilibrium atomic charge and charge-flux contributions.
Url:
DOI: 10.1016/0166-1280(91)85225-V
Links to Exploration step
ISTEX:F40AF5087ECD9DD66D3AC7C928CCC625E7127877Le document en format XML
<record><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title>ab initio calculations of the properties of the CNH·NCH and C3 NH·NCH linear complexes</title><author><name sortKey="Bosco, Joao" sort="Bosco, Joao" uniqKey="Bosco J" first="João" last="Bosco">João Bosco</name><affiliation><mods:affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</mods:affiliation></affiliation></author><author><name sortKey="Da Silva, P" sort="Da Silva, P" uniqKey="Da Silva P" first="P." last="Da Silva">P. Da Silva</name><affiliation><mods:affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</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, 50739 -Recife (PEBrazil</mods:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:F40AF5087ECD9DD66D3AC7C928CCC625E7127877</idno><date when="1991" year="1991">1991</date><idno type="doi">10.1016/0166-1280(91)85225-V</idno><idno type="url">https://api.istex.fr/document/F40AF5087ECD9DD66D3AC7C928CCC625E7127877/fulltext/pdf</idno><idno type="wicri:Area/Istex/Corpus">001236</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a">ab initio calculations of the properties of the CNH·NCH and C3 NH·NCH linear complexes</title><author><name sortKey="Bosco, Joao" sort="Bosco, Joao" uniqKey="Bosco J" first="João" last="Bosco">João Bosco</name><affiliation><mods:affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</mods:affiliation></affiliation></author><author><name sortKey="Da Silva, P" sort="Da Silva, P" uniqKey="Da Silva P" first="P." last="Da Silva">P. Da Silva</name><affiliation><mods:affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</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, 50739 -Recife (PEBrazil</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="1990">1990</date><biblScope unit="volume">231</biblScope><biblScope unit="supplement">C</biblScope><biblScope unit="page" from="267">267</biblScope><biblScope unit="page" to="275">275</biblScope></imprint><idno type="ISSN">0166-1280</idno></series><idno type="istex">F40AF5087ECD9DD66D3AC7C928CCC625E7127877</idno><idno type="DOI">10.1016/0166-1280(91)85225-V</idno><idno type="PII">0166-1280(91)85225-V</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 LCAO-SCF calculations with a 4-31G∗∗ basis set are used to predict hydrogen-bond energy, spectroscopic constants and various electronic and vibrational properties of the CNH · NCH and C3NH · NCH linear complexes. Our calculations reveal that the addition of a C2 unit to the proton donor molecule increases the H-bond energy by 2.7 kcal mol−1 and the intennolecular charge transfer by 0.020 e. The intramolecular vibrational frequencies and their shifts, the new intermolecular frequencies, as well as the absolute intensities and their changes due to complex formation, are analyzed. The latter are interpreted in terms of equilibrium atomic charge and charge-flux contributions.</div></front></TEI><istex><corpusName>elsevier</corpusName><author><json:item><name>João Bosco</name><affiliations><json:string>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</json:string></affiliations></json:item><json:item><name>P. da Silva</name><affiliations><json:string>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</json:string></affiliations></json:item><json:item><name>Mozart N. Ramos</name><affiliations><json:string>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</json:string></affiliations></json:item></author><language><json:string>eng</json:string></language><abstract>Ab initio LCAO-SCF calculations with a 4-31G∗∗ basis set are used to predict hydrogen-bond energy, spectroscopic constants and various electronic and vibrational properties of the CNH · NCH and C3NH · NCH linear complexes. Our calculations reveal that the addition of a C2 unit to the proton donor molecule increases the H-bond energy by 2.7 kcal mol−1 and the intennolecular charge transfer by 0.020 e. The intramolecular vibrational frequencies and their shifts, the new intermolecular frequencies, as well as the absolute intensities and their changes due to complex formation, are analyzed. The latter are interpreted in terms of equilibrium atomic charge and charge-flux contributions.</abstract><qualityIndicators><score>3.964</score><pdfVersion>1.2</pdfVersion><pdfPageSize>432 x 648 pts</pdfPageSize><refBibsNative>true</refBibsNative><keywordCount>0</keywordCount><abstractCharCount>690</abstractCharCount><pdfWordCount>2716</pdfWordCount><pdfCharCount>15818</pdfCharCount><pdfPageCount>9</pdfPageCount><abstractWordCount>104</abstractWordCount></qualityIndicators><title>ab initio calculations of the properties of the CNH·NCH and C3 NH·NCH linear complexes</title><pii><json:string>0166-1280(91)85225-V</json:string></pii><genre><json:string>research-article</json:string></genre><host><volume>231</volume><pii><json:string>S0166-1280(00)X0268-0</json:string></pii><pages><last>275</last><first>267</first></pages><issn><json:string>0166-1280</json:string></issn><genre></genre><language><json:string>unknown</json:string></language><title>Journal of Molecular Structure: THEOCHEM</title><publicationDate>1991</publicationDate></host><categories><wos><json:string>CHEMISTRY, PHYSICAL</json:string></wos></categories><publicationDate>1990</publicationDate><copyrightDate>1991</copyrightDate><doi><json:string>10.1016/0166-1280(91)85225-V</json:string></doi><id>F40AF5087ECD9DD66D3AC7C928CCC625E7127877</id><fulltext><json:item><original>true</original><mimetype>application/pdf</mimetype><extension>pdf</extension><uri>https://api.istex.fr/document/F40AF5087ECD9DD66D3AC7C928CCC625E7127877/fulltext/pdf</uri></json:item><json:item><original>false</original><mimetype>application/zip</mimetype><extension>zip</extension><uri>https://api.istex.fr/document/F40AF5087ECD9DD66D3AC7C928CCC625E7127877/fulltext/zip</uri></json:item><istex:fulltextTEI uri="https://api.istex.fr/document/F40AF5087ECD9DD66D3AC7C928CCC625E7127877/fulltext/tei"><teiHeader><fileDesc><titleStmt><title level="a">ab initio calculations of the properties of the CNH·NCH and C3 NH·NCH linear complexes</title></titleStmt><publicationStmt><authority>ISTEX</authority><publisher>ELSEVIER</publisher><date>1991</date></publicationStmt><sourceDesc><biblStruct type="inbook"><analytic><title level="a">ab initio calculations of the properties of the CNH·NCH and C3 NH·NCH linear complexes</title><author><persName><forename type="first">João</forename><surname>Bosco</surname></persName><affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</affiliation></author><author><persName><forename type="first">P.</forename><surname>da Silva</surname></persName><affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</affiliation></author><author><persName><forename type="first">Mozart N.</forename><surname>Ramos</surname></persName><affiliation>Author to whom correspondence should be addressed.</affiliation><affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</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)X0268-0</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1990"></date><biblScope unit="volume">231</biblScope><biblScope unit="supplement">C</biblScope><biblScope unit="page" from="267">267</biblScope><biblScope unit="page" to="275">275</biblScope></imprint></monogr><idno type="istex">F40AF5087ECD9DD66D3AC7C928CCC625E7127877</idno><idno type="DOI">10.1016/0166-1280(91)85225-V</idno><idno type="PII">0166-1280(91)85225-V</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>1991</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>Ab initio LCAO-SCF calculations with a 4-31G∗∗ basis set are used to predict hydrogen-bond energy, spectroscopic constants and various electronic and vibrational properties of the CNH · NCH and C3NH · NCH linear complexes. Our calculations reveal that the addition of a C2 unit to the proton donor molecule increases the H-bond energy by 2.7 kcal mol−1 and the intennolecular charge transfer by 0.020 e. The intramolecular vibrational frequencies and their shifts, the new intermolecular frequencies, as well as the absolute intensities and their changes due to complex formation, are analyzed. The latter are interpreted in terms of equilibrium atomic charge and charge-flux contributions.</p></abstract></profileDesc><revisionDesc><change when="1990-09-05">Received</change><change when="1990">Published</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><original>false</original><mimetype>text/plain</mimetype><extension>txt</extension><uri>https://api.istex.fr/document/F40AF5087ECD9DD66D3AC7C928CCC625E7127877/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>9185225V</aid><ce:pii>0166-1280(91)85225-V</ce:pii><ce:doi>10.1016/0166-1280(91)85225-V</ce:doi><ce:copyright type="unknown" year="1991"></ce:copyright></item-info><head><ce:title>ab initio calculations of the properties of the CNH·NCH and C<ce:inf>3</ce:inf> NH·NCH linear complexes</ce:title><ce:author-group><ce:author><ce:given-name>João</ce:given-name><ce:surname>Bosco</ce:surname></ce:author><ce:author><ce:given-name>P.</ce:given-name><ce:surname>da Silva</ce:surname></ce:author><ce:author><ce:given-name>Mozart N.</ce:given-name><ce:surname>Ramos</ce:surname><ce:cross-ref refid="FN1"><ce:sup>1</ce:sup></ce:cross-ref></ce:author><ce:affiliation><ce:textfn>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</ce:textfn></ce:affiliation><ce:footnote id="FN1"><ce:label>1</ce:label><ce:note-para>Author to whom correspondence should be addressed.</ce:note-para></ce:footnote></ce:author-group><ce:date-received day="5" month="9" year="1990"></ce:date-received><ce:abstract><ce:section-title>Abstract</ce:section-title><ce:abstract-sec><ce:simple-para>Ab initio LCAO-SCF calculations with a 4-31G<ce:sup>∗∗</ce:sup> basis set are used to predict hydrogen-bond energy, spectroscopic constants and various electronic and vibrational properties of the CNH · NCH and C<ce:inf>3</ce:inf>NH · NCH linear complexes. Our calculations reveal that the addition of a C<ce:inf>2</ce:inf> unit to the proton donor molecule increases the H-bond energy by 2.7 kcal mol<ce:sup>−1</ce:sup> and the intennolecular charge transfer by 0.020 e. The intramolecular vibrational frequencies and their shifts, the new intermolecular frequencies, as well as the absolute intensities and their changes due to complex formation, are analyzed. The latter are interpreted in terms of equilibrium atomic charge and charge-flux contributions.</ce:simple-para></ce:abstract-sec></ce:abstract></head></converted-article></istex:document></istex:metadataXml><mods version="3.6"><titleInfo><title>ab initio calculations of the properties of the CNH·NCH and C3 NH·NCH linear complexes</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>ab initio calculations of the properties of the CNH·NCH and C</title></titleInfo><name type="personal"><namePart type="given">João</namePart><namePart type="family">Bosco</namePart><affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">P.</namePart><namePart type="family">da Silva</namePart><affiliation>Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50739 -Recife (PEBrazil</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, 50739 -Recife (PEBrazil</affiliation><description>Author to whom correspondence should be addressed.</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">1990</dateIssued><dateCaptured encoding="w3cdtf">1990-09-05</dateCaptured><copyrightDate encoding="w3cdtf">1991</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 LCAO-SCF calculations with a 4-31G∗∗ basis set are used to predict hydrogen-bond energy, spectroscopic constants and various electronic and vibrational properties of the CNH · NCH and C3NH · NCH linear complexes. Our calculations reveal that the addition of a C2 unit to the proton donor molecule increases the H-bond energy by 2.7 kcal mol−1 and the intennolecular charge transfer by 0.020 e. The intramolecular vibrational frequencies and their shifts, the new intermolecular frequencies, as well as the absolute intensities and their changes due to complex formation, are analyzed. The latter are interpreted in terms of equilibrium atomic charge and charge-flux contributions.</abstract><relatedItem type="host"><titleInfo><title>Journal of Molecular Structure: THEOCHEM</title></titleInfo><titleInfo type="abbreviated"><title>THEOCH</title></titleInfo><originInfo><dateIssued encoding="w3cdtf">19910620</dateIssued></originInfo><identifier type="ISSN">0166-1280</identifier><identifier type="PII">S0166-1280(00)X0268-0</identifier><part><date>19910620</date><detail type="volume"><number>231</number><caption>vol.</caption></detail><detail type="supplement"><number>C</number><caption>Suppl.</caption></detail><extent unit="issue pages"><start>1</start><end>392</end></extent><extent unit="pages"><start>267</start><end>275</end></extent></part></relatedItem><identifier type="istex">F40AF5087ECD9DD66D3AC7C928CCC625E7127877</identifier><identifier type="DOI">10.1016/0166-1280(91)85225-V</identifier><identifier type="PII">0166-1280(91)85225-V</identifier><recordInfo><recordOrigin>ELSEVIER</recordOrigin></recordInfo></mods></metadata><enrichments><istex:catWosTEI uri="https://api.istex.fr/document/F40AF5087ECD9DD66D3AC7C928CCC625E7127877/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)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Musique/explor/MozartV1/Data/Istex/Corpus
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 001236 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Istex/Corpus/biblio.hfd -nk 001236 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Musique
|area= MozartV1
|flux= Istex
|étape= Corpus
|type= RBID
|clé= ISTEX:F40AF5087ECD9DD66D3AC7C928CCC625E7127877
|texte= ab initio calculations of the properties of the CNH·NCH and C3 NH·NCH linear complexes
}}
| This area was generated with Dilib version V0.6.20. |  |