TCB Publications - Abstract

Paul Tavan and Klaus Schulten. The effect of protonation on the thermal isomerization of stilbazolium betaines. Chemical Physics Letters, 110:191-195, 1984.

TAVA84 MNDOC calculations have been carried out on the protonated and unprotonated 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 protonation, (2) polar structures for the protonated as well as the unprotonated forms, and (3) strong alterations of the polar structure of the latter during isomerization, and predict a higher pK value for the cis isomer, particularly, in the case of less polar and less protonic solvents.

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