Molecular mechanics and dynamics calculations to bridge molecular structure information and spectroscopic measurements on complexes of aromatic compounds

Abstract

Molecular dynamics approaches are applied to the analysis of some properties of the anisole-water and benzene-argon complex. To this end, semiempirical pairwise additive potentials are used. The analysis of the potential energy surface allows to select the most probable conformation among the calculated ones. Then further calculations allow to estimate rotationally resolved spectra and interconversion ratios. © Springer-Verlag 2004.