Abstract
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 and MNDO-PM3 and ab initio (4-31G basis set) methods. All calculations were carried out without any symmetry restrictions. There is a good agreement between the ab initio calculated and experimentally obtained structural parameters for the DE tautomer. Transition structures, corresponding to the DK KE and KE DE processes have also been found. On the basis of the results from the present work, an asynchronous (two-step) DK KE DE mechanism of the IPT reaction in BP(OH)2 is proposed. © 1996 John Wiley & Sons, Inc.
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