Results of FTIR spectroscopic measurements in cryosolutions and ab initio calculations performed for a set of complexes stabilized by conventional and “im proper” H-bonds have been presented and analyzed. The main attention is paid to the blue and red frequency shift effects on the stretching vibrations which were ob served/or predicted for complexes of a weak to medium strength, formed between so called CH acids and various electron donor counter parts. It has been shown that the features of the dipole moment function and the type of intramolecular coupling between the vicinal bonds of the inter acting counter parts predefine in the most extent the sign of the frequency shift of respective stretching vibrations.
Static and dynamic density functional theory calculations on CF3H dimer, trimer and tetramer are presented. All the structures analyzed present the cyclic C–H···F pattern. The energetic, geometrical and vibrational contributions resulting from cooperative effects have been analyzed. The Car-Parrinello molecular dynamics technique has been used to estimate the cooperative effects temperature dependence. The results of simulations might support future molecular beam or supersonic jet experimental studies.
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