SOLVENT EFFECTS ON THE POTENTIAL-ENERGY SURFACE OF THE 1 1 COMPLEX OFWATER AND FORMAMIDE - APPLICATION OF THE POLARIZABLE CONTINUUM MODEL TO THE STUDY OF NONADDITIVE EFFECTS/
Jc. Contador et al., SOLVENT EFFECTS ON THE POTENTIAL-ENERGY SURFACE OF THE 1 1 COMPLEX OFWATER AND FORMAMIDE - APPLICATION OF THE POLARIZABLE CONTINUUM MODEL TO THE STUDY OF NONADDITIVE EFFECTS/, The Journal of chemical physics, 104(14), 1996, pp. 5539-5546
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 descript
ion of the solvent we have employed the polarizable continuum model. T
he 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, impor
tant 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.