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
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eng
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