Title

Theoretical Investigation of the Dihydrogen Bond Linking MH2 with HCCRgF (M=Zn,Cd; Rg=Ar,Kr)

Document Type

Article

Journal/Book Title

Journal of Physical Chemistry A

Publication Date

2005

Publisher

American Chemical Society

Volume

109

Issue

51

First Page

11933

Last Page

11935

DOI

10.1021/jp0563383

Abstract

An ab initio computational study of the properties of four linear dihydrogen-bonded complexes pairing MH2 (M Zn, Cd) with HCCRgF (Rg Ar, Kr) was undertaken at the MP2/DGDZVP level of theory. The calculated complexation energies of the linear complexes vary between 6.5 kJ/mol for M Zn to 8.5 kJ/mol for M Cd. Equilibrium interatomic H···H distances are roughly 2.07 Å for all four complexes. The red shifts of the H−C stretching frequency of HCCRgF correlate nicely with the interaction energies.

Comments

Originally published by American Chemical Society in the Journal of Physical Chemistry.

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