Title:

THEORETICAL SOLVATION MODELS:AB INITIO STUDY OF MOLECULAR AGGREGATION

Creator:

Szarecka Agnieszka

Contributor:

Rychlewski Jacek, Rychlewska Urszula

Abstract:

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.

Place of publishing:

Poznań

Publisher:

OWN

Resource Type:

artykuł

Format:

application/pdf

Language:

eng