A Theoretical Study of HF-C H 3 Cl and (HF) 2 -CH 3 Cl Complexes
Résumé
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.
Domaines
Chimie théorique et/ou physique
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Alikhani et Manceron - 2017 - A Theoretical Study of HF-C H3Cl and (HF)2-CH3Cl C.pdf (661.1 Ko)
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