A theoretical analysis of topography and molecular parameters of the CFCl 3 ···O 3 complex: Linear and bifurcate halogen‐oxygen bonding interactions
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 CFCl 3 and O 3 . Molecular properties often analyzed in hydrogen‐b...
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| Veröffentlicht in: | International journal of quantum chemistry 2011-01, Vol.111 (1), p.111-116 |
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| container_title | International journal of quantum chemistry |
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| creator | de Oliveira, Boaz Galdino de Araújo, Regiane de Cássia Maritan Ugulino Leite, Elisa Soares Ramos, Mozart Neves |
| description | 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 CFCl
3
and O
3
. Molecular properties often analyzed in hydrogen‐bonded complexes were used here to describe the interaction between chlorine (CFCl
3
) and oxygen (O
3
). The halogen‐oxygen bond in the CFCl
3
···O
3
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 |
| doi_str_mv | 10.1002/qua.22397 |
| format | Article |
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3
and O
3
. Molecular properties often analyzed in hydrogen‐bonded complexes were used here to describe the interaction between chlorine (CFCl
3
) and oxygen (O
3
). The halogen‐oxygen bond in the CFCl
3
···O
3
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</description><identifier>ISSN: 0020-7608</identifier><identifier>EISSN: 1097-461X</identifier><identifier>DOI: 10.1002/qua.22397</identifier><language>eng</language><ispartof>International journal of quantum chemistry, 2011-01, Vol.111 (1), p.111-116</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c747-9245f7ec8f267c929bf6b037ae6e18b9ebf432d1e4d3cd32591cf9b81351b79b3</citedby><cites>FETCH-LOGICAL-c747-9245f7ec8f267c929bf6b037ae6e18b9ebf432d1e4d3cd32591cf9b81351b79b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27915,27916</link.rule.ids></links><search><creatorcontrib>de Oliveira, Boaz Galdino</creatorcontrib><creatorcontrib>de Araújo, Regiane de Cássia Maritan Ugulino</creatorcontrib><creatorcontrib>Leite, Elisa Soares</creatorcontrib><creatorcontrib>Ramos, Mozart Neves</creatorcontrib><title>A theoretical analysis of topography and molecular parameters of the CFCl 3 ···O 3 complex: Linear and bifurcate halogen‐oxygen bonding interactions</title><title>International journal of quantum chemistry</title><description>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 CFCl
3
and O
3
. Molecular properties often analyzed in hydrogen‐bonded complexes were used here to describe the interaction between chlorine (CFCl
3
) and oxygen (O
3
). The halogen‐oxygen bond in the CFCl
3
···O
3
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</description><issn>0020-7608</issn><issn>1097-461X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNotkLtOwzAUhi0EEqUw8AZeGVJ8SeOYraooIFXq0oEtsp3jJsiJg51KzcYjsPIk7DwKT0IK6Azn17l8w4fQNSUzSgi7fd2rGWNcihM0oUSKJM3o8ymajDuSiIzk5-gixhdCSMYzMUEfC9xX4AP0tVEOq1a5IdYRe4t73_ldUF01jOMSN96B2TsVcKeCaqCH8HdWAV6ulg5z_PV5rM2YjG86B4c7vK5bGF-OAF3bfTCqB1wp53fQfr-9-8MwBqx9W9btDtftSFWmr30bL9GZVS7C1X-fou3qfrt8TNabh6flYp0YkYpEsnRuBZjcskwYyaS2mSZcKMiA5lqCtilnJYW05KbkbC6psVLnlM-pFlLzKbr5w5rgYwxgiy7UjQpDQUlxVFqMSotfpfwHeK1vyw</recordid><startdate>201101</startdate><enddate>201101</enddate><creator>de Oliveira, Boaz Galdino</creator><creator>de Araújo, Regiane de Cássia Maritan Ugulino</creator><creator>Leite, Elisa Soares</creator><creator>Ramos, Mozart Neves</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>201101</creationdate><title>A theoretical analysis of topography and molecular parameters of the CFCl 3 ···O 3 complex: Linear and bifurcate halogen‐oxygen bonding interactions</title><author>de Oliveira, Boaz Galdino ; de Araújo, Regiane de Cássia Maritan Ugulino ; Leite, Elisa Soares ; Ramos, Mozart Neves</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c747-9245f7ec8f267c929bf6b037ae6e18b9ebf432d1e4d3cd32591cf9b81351b79b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>de Oliveira, Boaz Galdino</creatorcontrib><creatorcontrib>de Araújo, Regiane de Cássia Maritan Ugulino</creatorcontrib><creatorcontrib>Leite, Elisa Soares</creatorcontrib><creatorcontrib>Ramos, Mozart Neves</creatorcontrib><collection>CrossRef</collection><jtitle>International journal of quantum chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>de Oliveira, Boaz Galdino</au><au>de Araújo, Regiane de Cássia Maritan Ugulino</au><au>Leite, Elisa Soares</au><au>Ramos, Mozart Neves</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A theoretical analysis of topography and molecular parameters of the CFCl 3 ···O 3 complex: Linear and bifurcate halogen‐oxygen bonding interactions</atitle><jtitle>International journal of quantum chemistry</jtitle><date>2011-01</date><risdate>2011</risdate><volume>111</volume><issue>1</issue><spage>111</spage><epage>116</epage><pages>111-116</pages><issn>0020-7608</issn><eissn>1097-461X</eissn><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 CFCl
3
and O
3
. Molecular properties often analyzed in hydrogen‐bonded complexes were used here to describe the interaction between chlorine (CFCl
3
) and oxygen (O
3
). The halogen‐oxygen bond in the CFCl
3
···O
3
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</abstract><doi>10.1002/qua.22397</doi><tpages>6</tpages></addata></record> |
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| language | eng |
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| source | Wiley-Blackwell Journals |
| title | A theoretical analysis of topography and molecular parameters of the CFCl 3 ···O 3 complex: Linear and bifurcate halogen‐oxygen bonding interactions |
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