engleski

Density functional study of cimetidine complexation with metals

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.

cyanoguanidines; mechanochemistry

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