A Theoretical Study of HF-C H 3 Cl and (HF) 2 -CH 3 Cl Complexes

The equilibrium geometries, relative stabilities and vibrational properties (frequencies and intensities) of the HF-CH3Cl (1:1) and (HF)2-CH3Cl (1:2) complexes have been reinvestigated at the MP2/Aug-cc-pVTZ level. The results are discussed in light of the results obtained in solid argon matrices by...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2017
Main Authors: Alikhani, Mohammad Esmaïl, Manceron, Laurent
Format: Article
Language:English
Subjects:
Chemical Sciences
or physical chemistry
Theoretical and
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Summary:The equilibrium geometries, relative stabilities and vibrational properties (frequencies and intensities) of the HF-CH3Cl (1:1) and (HF)2-CH3Cl (1:2) complexes have been reinvestigated at the MP2/Aug-cc-pVTZ level. The results are discussed in light of the results obtained in solid argon matrices by L. Andrews and coworkers and related to the bonding analysis. The stability and cooperative effects in the hydrogen bonding of the (HF)2-CH3Cl complex in its cyclic form are outlined.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.7b10405