THEORETICAL SOLVATION MODELS:AB INITIO STUDY OF MOLECULAR AGGREGATION
Szarecka Agnieszka
Rychlewski Jacek, Rychlewska Urszula
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.
Poznań
OWN
artykuł
application/pdf
eng
This publication is unavailable to your account. If you have more privileged account please try to use it or contact with the institution connected to this digital library.