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ABSTRACT:
SUBMITTER: Otlyotov AA
PROVIDER: S-EPMC7215693 | biostudies-literature | 2020 Apr
REPOSITORIES: biostudies-literature
Otlyotov Arseniy A AA Ryzhov Igor V IV Kuzmin Ilya A IA Zhabanov Yuriy A YA Mikhailov Maxim S MS Stuzhin Pavel A PA
International journal of molecular sciences 20200422 8
Electronic and geometric structures of Ca(II) and Zn(II) complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The perimeter of the coordination cavity was found to be practically independent on the nature of a metal and a ligand. According to the results of the natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) calculations, Ca-N bonds possess larger i ...[more]