Vithaya Ruangpornvisuti, Kirawit Supakornchailert, Chumnan Tungchitpienchai
Feb 27, 2007
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Influential Citations
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Journal
Structural Chemistry
Abstract
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.