Solvent effects on the potential energy surface of the 1:1 complex of water and formamide: Application of the polarizable continuum model to the study of nonadditive effects

A study of the solvent effect on the potential energy surface of the 1:1 complex of water and formamide have been performed. In the description of the solvent we have employed the polarizable continuum model. The calculations were done at Hartree-Fock ab initio and Moller-Plesset (MP) levels. We found that the geometry of the system is appreciably modified by the solvent. The most important changes are the inversion of the water molecule orientation and the increase of the O(formamide)-H(water) distance by about 0.2 Angstrom. In the gas phase binding to the carbonyl is energetically equivalent to binding to the amino group. However, in solution, water binds better to the carbonyl oxygen that to the NH group. The nonadditive contributions are, in general, important and can be related to the change in the monomer energies when one passes from the monomeric to the dimeric reaction potential. (C) 1996 American Institute of Physics.