Open AccessA Theoretical Study of HF-CH3Cl and (HF)2-CH3Cl Complexes
Author(s) -
M. E. Alikhani,
L. Manceron
Publication year - 2017
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.756
H-Index - 235
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/acs.jpca.7b10405
Subject(s) - argon , chemistry , hydrogen bond , hydrogen , atomic physics , computational chemistry , crystallography , physics , molecule , organic chemistry
The equilibrium geometries, relative stabilities, and vibrational properties (frequencies and intensities) of the HF-CH 3 Cl (1:1) and (HF) 2 -CH 3 Cl (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 -CH 3 Cl complex in its cyclic form are outlined.
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