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On the Physical Nature of Halogen Bonds: A QTAIM Study

Syzgantseva, Olga A ; Tognetti, Vincent ; Joubert, Laurent

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (36), p.8969-8980 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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Título:
On the Physical Nature of Halogen Bonds: A QTAIM Study
Autor: Syzgantseva, Olga A ; Tognetti, Vincent ; Joubert, Laurent
Assuntos: Atomic and molecular physics ; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) ; Chemical Sciences ; Density-functional theory ; Effects of atomic and molecular interactions on electronic structure ; Electron Transport ; Electronic structure of atoms, molecules and their ions: theory ; Electrostatics ; Environmental and solvent effects ; Exact sciences and technology ; Exchange ; Halogens ; Halogens - chemistry ; Lewis base ; Models, Molecular ; Molecular Conformation ; Organic chemistry ; Physical chemistry ; Physical Phenomena ; Physics ; Quantum Theory ; Spectroscopy ; Stability ; Static Electricity
É parte de: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (36), p.8969-8980
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
Descrição: In this article, we report a detailed study on halogen bonds in complexes of CHCBr, CHCCl, CH2CHBr, FBr, FCl, and ClBr with a set of Lewis bases (NH3, OH2, SH2, OCH2, OH–, Br–). To obtain insight into the physical nature of these bonds, we extensively used Bader’s Quantum Theory of Atoms-in-Molecules (QTAIM). With this aim, in addition to the examination of the bond critical points properties, we apply Pendás’ Interacting Quantum Atoms (IQA) scheme, which enables rigorous and physical study of each interaction at work in the formation of the halogen-bonded complexes. In particular, the influence of primary and secondary interactions on the stability of the complexes is analyzed, and the roles of electrostatics and exchange are notably discussed and compared. Finally, relationships between QTAIM descriptors and binding energies are inspected.
Editor: Washington, DC: American Chemical Society
Idioma: Inglês

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On the Physical Nature of Halogen Bonds: A QTAIM Study

Syzgantseva, Olga A ; Tognetti, Vincent ; Joubert, Laurent

Washington, DC: American Chemical Society

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