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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| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | 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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| ISSN: | 0020-7608 1097-461X |
| DOI: | 10.1002/qua.22397 |