Journal of Physical Chemistry, Vol.99, No.17, 6457-6460, 1995
Theoretical-Study of CH-Center-Dot-Center-Dot-Center-Dot-O Hydrogen-Bonds in H2O-CH3F, H2O-Ch2F2, and H2O-Chf3
Ab initio methods have been used to study the CH ... O hydrogen bond between H2O and CH3F, CH2F2, and CHF3. The calculations have been carried out using the 6-31G**, 6-311G**, 6-311++G**, and 6-31G** basis sets at the MP2 and MP4 levels of theory. Interaction energies include basis set superposition error adjustments. The results show that the strongest CH ... O hydrogen bond is the bisector one with the lone pairs on the oxygen. The inclusion of each additional fluorine results in a systematic strengthening of the hydrogen bond by 1 kcal/mol as well as in the shortening of the hydrogen bond distance by 0.1 Angstrom.
Keywords:NEUTRON-DIFFRACTION DATA;MOLECULAR-CRYSTALS;MICROWAVE-SPECTRUM;H...O;ENERGIES;WATER;COMPLEXES;DIMERS;STRENGTH;ALKYNES