Naslov
The investigation of aniline and hydroxylaniline microsolvation using a new cluster-continuum method

Autori
Matej Bubaš, Igor Rončević, Zlatko Mihalić

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Skup
Math/Chem/Comp 2016

Mjesto i datum
Dubrovnik, Hrvatska, 20.06.2016. - 26.06.2016

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
aniline cluster-continuum DFT EFP microsolvation modelling

Sažetak
In this work, a new cluster-continuum solvation method was tested. Based on the initial clusters, radial probability distribution functions for oxygen atoms of water molecules around the functional groups of the solute were created. They were used in order to construct functional group solvation basins, in which all the potentially important explicit solvent molecules for consideration of microsolvation are located. Afterwards, the solvent molecules most tighty bound to the solute were determined using NCU analysis. Aniline, phenylhydroyxlaniline and their protonated species were chosen as model systems. Structural patterns of the most stable clusters with 1, 2 and 3 water molecules were studied at the SMD/ωB97XD/6-311+G(2df, 2p) level of theory. Results show significant improvements in comparison with those produced only by using the implicit solvent.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA