Contribution to the theoretical study of hydrogen bonding. VII. Complexes RF....HF (R, CH/sub 3/, NH/sub 2/, OH, H)

Ab initio study of hydrogen bonded complexes including the effect of proton acceptor substitution has been carried out at the 4-3lG basis set level with the GAUSSIAN-70 computer program. The results vary little over the range of substituents. The geometries as well as the energies are explained by simple rules originally derived for hydrides and based on electrostatic forces importance. The perturbation in the local molecular environment on the proton acceptor molecule is reflected in the electrostatic potential which again can be considered as a static index of complexation.Francai