Tautomerism in 2,2′‐bipyridyl‐3,3′‐diol
作者： Venelin Enchev
DOI: 10.1002/(SICI)1097-461X(1996)57:4<721::AID-QUA19>3.0.CO;2-2
关键词:
摘要: Three stable tautomeric forms, dienol (DE), ketoenol (KE), and diketo (DK), of 2,2′-bipyridyl-3,3′-diol BP(OH)2 were found in this study, using the semiempirical AM1 MNDO-PM3 ab initio (4-31G basis set) methods. All calculations carried out without any symmetry restrictions. There is a good agreement between calculated experimentally obtained structural parameters for DE tautomer. Transition structures, corresponding to DK KE processes have also been found. On results from present work, an asynchronous (two-step) mechanism IPT reaction proposed. © 1996 John Wiley & Sons, Inc.
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