Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2489
Title: Blue-shifted hydrogen-bonded complexes CF3H-(HF)(1 <= n <= 3)
Authors: Karpfen, A
KRYACHKO, Eugene 
Issue Date: 2003
Publisher: AMER CHEMICAL SOC
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 107(45). p. 9724-9729
Abstract: The present work demonstrates the existence of cyclic structures in complexes of the CF3H molecule with hydrogen fluoride clusters, (HF)(lless than or equal tonless than or equal to3), due to the formation of two types of hydrogen bonds, C-F...H-F and C-H...F. For the case of n = 3, a significant blue shift of the v(C-H) stretching vibrational mode of fluoroform of about 60 cm(-1) is predicted. This is indeed the largest theoretical estimate of a blue shift in a C-H...X system ever reported in the literature. The present analysis of the geometrical, energetical, and spectroscopic features of the cyclic CF3H-(HF)(1less than or equal tonless than or equal to3) structures shows that the C-F...H-F bond is stronger than the C-H...F interaction. Therefore, they may be referred to as blue-shifted rather than blue-shifting complexes.
Notes: Univ Vienna, Inst Theoret Chem & Struct Biol, A-1090 Vienna, Austria. Limburgs Univ Ctr, Dept SBM, B-3590 Diepenbeek, Belgium. Bogoliubov Inst Theoret Phys, UA-03143 Kiev, Ukraine.Karpfen, A, Univ Liege, Dept Chem B6C, Sart Tilman, B-4000 Liege, Belgium.
Document URI: http://hdl.handle.net/1942/2489
ISSN: 1089-5639
e-ISSN: 1520-5215
DOI: 10.1021/jp036048r
ISI #: 000186425000029
Category: A1
Type: Journal Contribution
Validations: ecoom 2004
Appears in Collections:Research publications

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