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Tautomerism in 2,2′-bipyridyl-3,3′-diol

✍ Scribed by Venelin Enchev

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
500 KB
Volume
57
Category
Article
ISSN
0020-7608

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✦ Synopsis

Three stable tautomeric forms, dienol (DE), ketoenol (KE), and diketo (DK), of 22'bipyridyl-3,3'-diol BP(OH), were found in this study, using the semiempirical AM^ and MNDC-PM3 and ab initio (4-31~ 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), is proposed.

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