A theoretical analysis of topography and molecular parameters of the CFCl 3 ···O 3  complex: Linear and bifurcate halogen‐oxygen bonding interactions | Zendy

de Oliveira Boaz Galdino | Zendy; de Araújo Regiane de Cássia Maritan Ugulino | Zendy; Leite Elisa Soares | Zendy; Ramos Mozart Neves | Zendy

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A theoretical analysis of topography and molecular parameters of the CFCl 3 ···O 3 complex: Linear and bifurcate halogen‐oxygen bonding interactions

Author(s) -

de Oliveira Boaz Galdino,

de Araújo Regiane de Cássia Maritan Ugulino,

Leite Elisa Soares,

Ramos Mozart Neves

Publication year - 2011

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.22397

Subject(s) - halogen , intermolecular force , halogen bond , oxygen , hydrogen bond , molecule , chemistry , oxygen atom , quantum , chemical physics , computational chemistry , crystallography , physics , quantum mechanics , organic chemistry , alkyl

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

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