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The Cooperativity of C–H···F Blue-Shifting Hydrogen Bonds. Static and Dynamic Calculations on CF3H Dimer, Trimer and Tetramer

Rodziewicz P., Rutkowski K. S., Melikova S. M.

Polish Journal of Chemistry

2009

Vol. 83, nr 5

1075-1084

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.