Theoretical solvation models : ab initio study of molecular aggregation

• Autorzy: Szarecka A. , Rychlewski J. , Rychlewska U.
• Języki publikacji: PL

Abstrakty

EN

The results of a comparative ab initio study of solvation effects in a process of hydrogen bond driven dimerisation of two small organic molecules - formamide and a primary amide of the -hydroxyacetic acid are here presented. Differences between various dielectric continuum models (i.e. Onsager, PCM, IPCM and SCIPCM), their performance and range of applicability are reported and discussed.

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 1998
• Tom: Vol. 4
• Strony: 25--33
• Opis fizyczny: Bibliogr. 21 poz., tab.

Twórcy

autor

Szarecka A.

autor

Rychlewski J.

autor

Rychlewska U.

• Quantum Chemistry Group, Faculty of Chemistry Adam Mickiewicz University Grunwaldzka 6, 60-780 Poznań, Poland,