The results of a comparative ab initio study of solvation effects in a process of hydrogen bonddriven dimerisation of two small organic molecules - formamide and a primary amide of the α-hydroxyaceticacid are here presented. Differences between various dielectric continuum models (i.e. Onsager, PCM, IPCMand SCIPCM), their performance and range of applicability are reported and discussed.
Jul 29, 2014
May 22, 2014
|Theoretical Solvation Models: Ab Initio Study of Molecular Aggregation||Jul 29, 2014|