Quantum-chemical calculations of the relative stability of the keto-enol tautomers of 5-chlorouracyl |
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| Authors: | T I Lukmanov G S Abdrakhimova E M Khamitov S P Ivanov |
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| Institution: | 1. Bashkir State University, Ufa, 450074, Russia
2. Institute of Organic Chemistry, Ufa Science Center, Russian Academy of Sciences, Ufa, 450054, Russia
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| Abstract: | Relative energies (by MP4(SQTQ)/def2-TZVPP) for 13 tautomeric conformers of 5-chlorouracyl in the gas phase and in solution with consideration of nonspecific solvation in water are calculated. The geometrical parameters of the calculated conformers are analyzed. A stability series of tautomers with respect to the diketo form is obtained. It is shown that nonspecific solvation leads to changes in the stability series. |
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