A DFT investigation on molecular structures of semicarbazone complexes with Co(II), Ni(II) and Zn(II) and reaction energies of their complexation |
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Authors: | Vithaya Ruangpornvisuti Kirawit Supakornchailert Chumnan Tungchitpienchai Banchob Wanno |
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Institution: | (1) Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand |
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Abstract: | The structure optimizations of 2-formylpyridine (H2FoPyS), 3-formylpyridine (H3FoPyS), and 4-formylpyridine (H4FoPyS) semicarbazone complexes with Co(II), Ni(II), and Zn(II) were carried out using DFT calculations at the B3LYP/LANL2DZ level of theory. The B3LYP/LANL2DZ-optimized geometry parameters for the H2FoPyS and H3FoPyS complexes show good agreement with their corresponding X-ray crystallographic data. Due to the X-ray crystallographic structures of the Zn(H3FoPyS)2]2+ complex and the H4FoPyS complexes with Co(II), Ni(II), and Zn(II) and have not yet been observed, their B3LYP/LANL2DZ-optimized structures are therefore theoretically proposed. The reaction energies and thermodynamic properties of complexation for these complexes computed at the same level of theory are reported. |
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Keywords: | Semicarbazone Cobalt Nickel Zinc Reaction energy Complexation DFT |
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