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The effect of protonation on the thermal isomerization of stilbazolium betaines

โœ Scribed by Paul Tavan; Klaus Schulten

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
458 KB
Volume
110
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

MNDOC calculations

have been carried out on the protonated and unprotonatcd forms of a stilbazolium betaine. The results show (1) a strong increase by 24 kcal/mol of the torsional barrier around the central bond upon protonstion, (2) polar structures for the protonatcd as well as the unprotonated forms. and (3) stronp alterations of ihe polar strucrurc of the latter during isomerization.

and predict a hi?herpK value for the cis isomer, pxticularly. in the case of less poi-x and less protonic soivents.

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