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Theoretical study on intermolecular interactions in BrF/HnX adducts by Junyong Wu; Jingchang Zhang; Zhaoxu Wang; Weiliang Cao is a Physics and Astronomy article available to read on EtoBox.

What is Theoretical study on intermolecular interactions in BrF/HnX adducts about?

Equilibrium geometries, interaction energies, and charge transfer for the intermolecular interactions between BrF and H n X (HF, H 2 O, and NH 3 ) were studied at the MP2/6-311++G(3d,3p) level. The halogen-bonded geometry and hydrogen-bonded geometry are observed in these interactions. The calculated interaction energies show that the halogen-bonded structures are more stable than the corresponding hydrogen-bonded structures. To study the nature of the intermolecular interactions, symmetry-adapted perturbation theory (SAPT) calculations were carried out and the results indicate that the halogen bonding interactions are dominantly inductive energy in nature, while electrostatic energy governs the hydrogen bonding interactions.

Who reads Theoretical study on intermolecular interactions in BrF/HnX adducts?

Author

Junyong Wu; Jingchang Zhang; Zhaoxu Wang; Weiliang Cao

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)

Published

2007

Language

EN

Field

Physics and Astronomy (Physical Sciences)