A theoretical analysis of topography and molecular parameters of the CFCl3···O3 complex: Linear and bifurcate halogen‐oxygen bonding interactions
Identifieur interne : 001D46 ( Istex/Corpus ); précédent : 001D45; suivant : 001D47A theoretical analysis of topography and molecular parameters of the CFCl3···O3 complex: Linear and bifurcate halogen‐oxygen bonding interactions
Auteurs : Boaz Galdino De Oliveira ; Regiane De Cássia Maritan Ugulino De Araújo ; Elisa Soares Leite ; Mozart Neves RamosSource :
- International Journal of Quantum Chemistry [ 0020-7608 ] ; 2011-01.
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Abstract
A theoretical analysis of linear and bifurcate halogen‐oxygen bonds is presented in this work. B3LYP/6‐311++G(d,p) and MP2/6‐311++G(d,p) calculations were used to determine the optimized geometries of intermolecular systems formed by CFCl3 and O3. Molecular properties often analyzed in hydrogen‐bonded complexes were used here to describe the interaction between chlorine (CFCl3) and oxygen (O3). The halogen‐oxygen bond in the CFCl3···O3 complex was characterized using the topological parameters derived from the quantum theory of atoms in molecules. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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DOI: 10.1002/qua.22397
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Quantum Chem.</title><idno type="ISSN">0020-7608</idno><idno type="eISSN">1097-461X</idno><imprint><publisher>Wiley Subscription Services, Inc., A Wiley Company</publisher><pubPlace>Hoboken</pubPlace><date type="published" when="2011-01">2011-01</date><biblScope unit="volume">111</biblScope><biblScope unit="issue">1</biblScope><biblScope unit="page" from="111">111</biblScope><biblScope unit="page" to="116">116</biblScope></imprint><idno type="ISSN">0020-7608</idno></series><idno type="istex">B1B2C761D46950CA65BECF0BCA5290135F07511A</idno><idno type="DOI">10.1002/qua.22397</idno><idno type="ArticleID">QUA22397</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0020-7608</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>B3LYP</term><term>MP2</term><term>QTAIM</term><term>chlorofluorocarbons</term><term>ozone</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">A theoretical analysis of linear and bifurcate halogen‐oxygen bonds is presented in this work. B3LYP/6‐311++G(d,p) and MP2/6‐311++G(d,p) calculations were used to determine the optimized geometries of intermolecular systems formed by CFCl3 and O3. Molecular properties often analyzed in hydrogen‐bonded complexes were used here to describe the interaction between chlorine (CFCl3) and oxygen (O3). The halogen‐oxygen bond in the CFCl3···O3 complex was characterized using the topological parameters derived from the quantum theory of atoms in molecules. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011</div></front></TEI><istex><corpusName>wiley</corpusName><author><json:item><name>Boaz Galdino de Oliveira</name><affiliations><json:string>Departamento de Ciências Farmacêuticas, Universidade Federal de Pernambuco, 50740‐521, Recife, PE, Brazil</json:string></affiliations></json:item><json:item><name>Regiane de Cássia Maritan Ugulino de 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>Elisa Soares Leite</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739‐901, Recife, PE, Brazil</json:string></affiliations></json:item><json:item><name>Mozart Neves 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>chlorofluorocarbons</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>ozone</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>B3LYP</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>MP2</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>QTAIM</value></json:item></subject><language><json:string>eng</json:string></language><abstract>A theoretical analysis of linear and bifurcate halogen‐oxygen bonds is presented in this work. B3LYP/6‐311++G(d,p) and MP2/6‐311++G(d,p) calculations were used to determine the optimized geometries of intermolecular systems formed by CFCl3 and O3. Molecular properties often analyzed in hydrogen‐bonded complexes were used here to describe the interaction between chlorine (CFCl3) and oxygen (O3). The halogen‐oxygen bond in the CFCl3···O3 complex was characterized using the topological parameters derived from the quantum theory of atoms in molecules. © 2009 Wiley Periodicals, Inc. 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Quantum Chem.</title></titleInfo><note type="content"> Additional Supporting Information may be found in the online version of this article.Supporting Info Item: Supporting Information - </note><subject><genre>article category</genre><topic>Properties, Dynamics, and Electronic Structure of Atoms and Molecules</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>2011</date><detail type="volume"><caption>vol.</caption><number>111</number></detail><detail type="issue"><caption>no.</caption><number>1</number></detail><extent unit="pages"><start>111</start><end>116</end><total>6</total></extent></part></relatedItem><identifier type="istex">B1B2C761D46950CA65BECF0BCA5290135F07511A</identifier><identifier type="DOI">10.1002/qua.22397</identifier><identifier type="ArticleID">QUA22397</identifier><accessCondition type="use and reproduction" contentType="copyright">Copyright © 2009 Wiley Periodicals, Inc.</accessCondition><recordInfo><recordOrigin>Wiley Subscription Services, Inc., A Wiley Company</recordOrigin><recordContentSource>WILEY</recordContentSource></recordInfo></mods></metadata><serie></serie></istex></record>Pour manipuler ce document sous Unix (Dilib)
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|texte= A theoretical analysis of topography and molecular parameters of the CFCl3···O3 complex: Linear and bifurcate halogen‐oxygen bonding interactions
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