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Vithaya Ruangpornvisuti Kirawit Supakornchailert Chumnan Tungchitpienchai Banchob Wanno 《Structural chemistry》2007,18(5):555-561
The search for possible conformations of 2-formylpyridine (H2FoPyS), 3-formylpyridine (H3FoPyS), and 4-formylpyridine (H4FoPyS)
semicarbazones was carried out using potential energy surface method at the B3LYP/6-31G(d) level of theory. Thermodynamic
quantities of amino-imino tautomerizations of the most stable conformers for H2FoPyS (o-Atctcc), H3FoPyS (m-Acttcc), and H4FoPyS
(p-Atttcc) determined via the transition states with and without water-assisted proton transfers, derived from the frequencies
calculations at the B3LYP/6-311++G(d,p) level in gas and aqueous phases are reported. 相似文献
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Vithaya Ruangpornvisuti Kirawit Supakornchailert Chumnan Tungchitpienchai Banchob Wanno 《Structural chemistry》2006,17(1):27-34
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. 相似文献
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