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Blue-shifted hydrogen-bonded complexes. II. CH3F⋯(HF)1 ⩽ n ⩽ 3 and CH2F2⋯(HF)1 ⩽ n ⩽ 3 by Alfred Karpfen; Eugene S. Kryachko is a Physics and Astronomy article available to read on EtoBox.

What is Blue-shifted hydrogen-bonded complexes. II. CH3F⋯(HF)1 ⩽ n ⩽ 3 and CH2F2⋯(HF)1 ⩽ n ⩽ 3 about?

The equilibrium structures, binding energies, and vibrational spectra of the clusters CH 3 FÁ Á Á(HF) 1 6 n 6 3 and CH 2 F 2 Á Á Á(HF) 1 6 n 6 3 have been investigated with the aid of large-scale ab initio calculations performed at the Møller-Plesset second-order level. In all complexes, a strong C-FÁ Á ÁH-F halogen-hydrogen bond is formed. For the cases n = 2 and n = 3, blue-shifting C-HÁ Á ÁF-H hydrogen bonds are formed additionally. Blue shifts are, however, encountered for all C-H stretching vibrations of the fluoromethanes in all complexes, whether they take part in a hydrogen bond or not, in particular also for n = 1. For the case n = 3, blue shifts of the m(C-H) stretching vibrational modes larger than 50 cm À1 are predicted. As with the previously treated case of CHF 3 Á Á Á(HF) 1 6 n 6 3 complexes (A. Karpfen, E. S. Kryachko, J. Phys. Chem. A 107 (2003) 9724), the typical blue-shifting properties are to a large degree determined by the presence of a strong C-FÁ Á ÁH-F halogen-hydrogen bond. Therefore, the term blue-shifted appears more appropriate for this class of complexes. Stretching the C-F bond of a fluoromethane by forming a halogen-hydrogen bond causes a shortening

Who reads Blue-shifted hydrogen-bonded complexes. II. CH3F⋯(HF)1 ⩽ n ⩽ 3 and CH2F2⋯(HF)1 ⩽ n ⩽ 3?

Author

Alfred Karpfen; Eugene S. Kryachko

Publisher

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

Published

2005

Language

EN

Field

Physics and Astronomy (Physical Sciences)