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A Theoretical Study of HF-CH3Cl and (HF)2-CH3Cl Complexes
Mohammad Esmail Alikhani1, Laurent Manceron1
1Université Pierre et Marie Curie, Sorbonne Universités, UMR 8233, CNRS , 4 Place Jussieu, case courrier 49, F-75252 Paris, Cedex 05, France.
Abstract:
The equilibrium geometries, relative stabilities, and vibrational properties (frequencies and intensities) of the HF-CH3Cl (1:1) and (HF)2-CH3Cl (1:2) complexes were 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 co-workers 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.
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