Naslov
Density functional study of cimetidine complexation with metals

Autori
Margetić, Davor ; Eckert-Maksić, Mirjana ; Štrukil, Vjekoslav

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

Izvornik
GECOM-CONCOORD 2012 Conference on Coordination Chemistry, Organometallic Chemistry and Catalysis / Plasseraud, Laurent - Métabief, 2012, P-22

Skup
GECOM-CONCOORD 2012 Conference on Coordination Chemistry, Organometallic Chemistry and Catalysis

Mjesto i datum
Métabief, Francuska, 03.06.2012. - 08.06.2012

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
cyanoguanidines; mechanochemistry

Sažetak
To achieve insight into the interaction of metal ions with cyanoguanidines, complexes of cyanoguanidine derivatives and their electronic structures were explored by means of density functional (DFT) calculations [1] employing the B3LYP method and LANL2DZ basis set [2] (Figure 1). Initial study was carried out using the complexes of the model cyanoguanidine (cnge) with metal ions (Cu, Zn, Cd and Ni). The computational study placed special emphasis on the evaluation of the affinity of available complexation sites within cyanoguanidine moiety. The computational study was extended to conformational search and mode of metal binding in cimetidine. The most stable cimetidine structure posseses an intramolecular hydrogen bond (Figure 1c). B3LYP/LANL2DZ calculations has shown that cimetidine complexes possessing a single coordination site are energetically less stable than these where metal ions coordinate at two coordination sites.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA