Geometric and Electronic Structure of Papaverine and Its Acid Strength
V. A. Babkin, V. Yu Dmitriev, D. S. Andreev, L. M. Lisina, A. I. Rakhimov, N. A. Rakhimova, V. S. Belousova, O. A. Ponomarev, G. E. Zaikov, O. V. Stoyanov
Chemical Science International Journal · pp. 1–8 · Published 10 Mar 2016
10.9734/ACSJ/2016/22405Abstract
For the first time ever, the quantum-chemical calculation of papaverine molecule was performed within the framework of molecular model by methods RHF/6-311G** and DFT-PBE0/6-311G**. Optimized geometric and electronic structure of this compound was obtained. Its acid strength was also theoretically estimated. It was proved that papaverine molecule belongs to the class of very weak acids (pKa>14). It was shown that 3.4-di(methoxy)benzyl group is the electron-donating substituent. It is revealed, that dimethoxy-group and 3.4-di(methoxy)benzyl group influence on the distribution of electronic density and pKa value.
Cited by 1
P. E. Bulanov, E. Yu. Ermilova, R. Z. Rakhimov · Polymer Science, Series D · 2020
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