Molecular dynamics simulation of carbonyl oxide in acetonitrile using combined DFT/MM potentials

We present the results of Molecular Dynamics simulations for carbonyl oxide in acetonitrile solution that have been carried out to discuss the role of solvation on the geometric and electronic structure of that compound. Carb onyl oxide is described by means of density functional theory whereas the s olvent molecules are described classically. Most of the computed average pr operties are in good agreement with continuum model computations. However, the predicted electrostatic solute-solvent interaction energy appears to be slightly smaller in our simulation. Our results allow us to analyze the: d ynamic aspects of the solvation process. like time fluctuations of the dipo le moment. The discussion is focused on the diradical versus zwitterionic c haracter of this 1.3 dipole species, (C) 2001 Elsevier Science B.V. All rig hts reserved.