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• W3113642819 endingPage "1316" @default.
• W3113642819 startingPage "1299" @default.
• W3113642819 abstract "This study carried out quantum chemical investigations on cobaloxime complexes: [Co(dpgH)2Cl(H2O)] (C1), [Co(dpgH)2(Pz)Cl] (C2), [Co(dpgH)2(Im)Cl] (C3), [Co(dpgH)2(py)Cl] (C4) and [Co(dpgH)2 (CH3)(py)Cl] (C5), where dpgH− is diphenyl glyoximate, Pz is pyrazine, Im is imidazole and py is pyridine. The stable molecular geometries of these complexes were achieved using density functional theory (DFT) methods. The values of the geometrical parameters obtained from optimized cobaloxime complexes were compatible with experimental data. In order to predict the chemical reactivity of the complexes, their frontier molecular orbital (FMO) energies and their reactivity parameters based on DFT were calculated for optimized cobaloxime complexes. The interaction of the cobaloximes with different DNA bases and Watson–Crick base pairs (A–T and G–C) were explored on the basis of the different reactivity parameters of density functional reactivity theory (DFRT). The results revealed that cobaloximes studied generally acted as an electron-acceptor agent in their interaction with biomolecules. The order of interaction of cobaloximes with all biomolecules followed the sequence C1 &gt; C2 &gt; C3 &gt; C4 &gt; C5." @default.
• W3113642819 created "2021-01-05" @default.
• W3113642819 creator A5064964936 @default.
• W3113642819 date "2020-12-31" @default.
• W3113642819 modified "2023-10-17" @default.
• W3113642819 title "DFT Computational Studies on Some Cobaloximes" @default.
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• W3113642819 doi "https://doi.org/10.18185/erzifbed.828235" @default.
• W3113642819 hasPublicationYear "2020" @default.
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