Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375786 | Chemical Physics | 2008 | 9 Pages |
Abstract
Upon complexation the intensity of the fundamental ν1 in F2ClCH decreases by a factor of approximately 5, while that in Cl2FCH increases, by a factor of approximately 4. At the same time, the intensities of the first and second overtones reveal only modest decreases. The MP2/6-311++G(2d, 2p) calculations predict the existence of more than one conformer for either complex. No spectral evidence for conformational equilibria in the complexes has been detected. One-dimensional anharmonic model calculations have been made to simulate the blue shift and intensity behaviour of the haloform ν1 vibrations. For both complexes these calculations reproduce the experimental data with reasonable success.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Konstantin S. Rutkowski, Wouter A. Herrebout, Sonia M. Melikova, Benjamin J. van der Veken, Aleksander Koll,