Ab initio study of solvent effects on the structure and vibrational frequencies of methyl nitrate

Ab initio calculations have been performed on methyl nitrate in gas phase employing the self-consistent field (SCF) theory at HF/6-31G** lever and in different solvents, i.e. water, acetonitrile, ethyl alcohol and dichloroethane, utilizing the self-consistent reaction held (SCRF) theory. Reasonable agreement has been found between the computed and the experimental results in gas phase. The effects of solvents on the geometry, electronic structure and IR frequencies are discussed. Various solvents under consideration are found to have similar effects on above properties. (C) 1998 Elsevier Science B.V. All rights reserved.