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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