Molecular structure and polarity of the C3NH carbene
Identifieur interne : 002B39 ( Istex/Corpus ); précédent : 002B38; suivant : 002B40Molecular structure and polarity of the C3NH carbene
Auteurs : João Bosco P. Da Silva ; Mozart N. RamosSource :
- International Journal of Quantum Chemistry [ 0020-7608 ] ; 1992-07-15.
Abstract
Ab initio MP2/4‐31G** calculations indicate that the most stable form of C3NH is bent and singlet and that the linear structure corresponds to a maximum. The effect of changing the CNH angle on the total energy is slight, but it is quite pronounced on the molecular polarity. The wider angle tends to increase the polarity of C3NH. MP2/4‐31G** calculations predict a difference of polarity between linear and bent structures of 0.8 D.
Url:
DOI: 10.1002/qua.560430205
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The effect of changing the CNH angle on the total energy is slight, but it is quite pronounced on the molecular polarity. The wider angle tends to increase the polarity of C<sub>3</sub>NH. <sc>MP</sc>2/4‐31<sc>G</sc>** calculations predict a difference of polarity between linear and bent structures of 0.8 <i>D</i>.</p></abstract></abstractGroup></contentMeta></header></component></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>Molecular structure and polarity of the C3NH carbene</title></titleInfo><titleInfo type="abbreviated" lang="en"><title>MOLECULAR STRUCTURE AND POLARITY OF C3NH CARBENE</title></titleInfo><titleInfo type="alternative" contentType="CDATA" lang="en"><title>Molecular structure and polarity of the C</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‐Recife (PE), Brasil</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‐Recife (PE), Brasil</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="article">article</genre><originInfo><publisher>John Wiley & Sons, Inc.</publisher><place><placeTerm type="text">New York</placeTerm></place><dateIssued encoding="w3cdtf">1992-07-15</dateIssued><dateCaptured encoding="w3cdtf">1990-07-23</dateCaptured><dateValid encoding="w3cdtf">1991-11-13</dateValid><copyrightDate encoding="w3cdtf">1992</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><physicalDescription><internetMediaType>text/html</internetMediaType><extent unit="figures">2</extent><extent unit="tables">2</extent><extent unit="references">14</extent></physicalDescription><abstract lang="en">Ab initio MP2/4‐31G** calculations indicate that the most stable form of C3NH is bent and singlet and that the linear structure corresponds to a maximum. The effect of changing the CNH angle on the total energy is slight, but it is quite pronounced on the molecular polarity. The wider angle tends to increase the polarity of C3NH. MP2/4‐31G** calculations predict a difference of polarity between linear and bent structures of 0.8 D.</abstract><relatedItem type="host"><titleInfo><title>International Journal of Quantum Chemistry</title></titleInfo><titleInfo type="abbreviated"><title>Int. J. Quantum Chem.</title></titleInfo><subject><genre>article category</genre><topic>Article</topic></subject><identifier type="ISSN">0020-7608</identifier><identifier type="eISSN">1097-461X</identifier><identifier type="DOI">10.1002/(ISSN)1097-461X</identifier><identifier type="PublisherID">QUA</identifier><part><date>1992</date><detail type="volume"><caption>vol.</caption><number>43</number></detail><detail type="issue"><caption>no.</caption><number>2</number></detail><extent unit="pages"><start>215</start><end>219</end><total>5</total></extent></part></relatedItem><identifier type="istex">DCDDC3340EBC038CE277FF02860BE71B36062547</identifier><identifier type="DOI">10.1002/qua.560430205</identifier><identifier type="ArticleID">QUA560430205</identifier><accessCondition type="use and reproduction" contentType="copyright">Copyright © 1992 John Wiley & Sons, Inc.</accessCondition><recordInfo><recordOrigin>John Wiley & Sons, Inc.</recordOrigin><recordContentSource>WILEY</recordContentSource></recordInfo></mods></metadata><serie></serie></istex></record>Pour manipuler ce document sous Unix (Dilib)
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