Geometric and Electronic Structure of Papaverine and Its Acid Strength

Babkin, V. A. and Dmitriev, V. Yu and Andreev, D. S. and Lisina, L. M. and Rakhimov, A. I. and Rakhimova, N. A. and Belousova, V. S. and Ponomarev, O. A. and Zaikov, G. E. and Stoyanov, O. V. (2016) Geometric and Electronic Structure of Papaverine and Its Acid Strength. American Chemical Science Journal, 13 (3). pp. 1-8. ISSN 22490205

[thumbnail of Babkin1332015ACSJ22405.pdf]

Text
Babkin1332015ACSJ22405.pdf - Published Version
Download (226kB)

Official URL: https://doi.org/10.9734/ACSJ/2016/22405

Abstract

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.

Item Type:	Article
Subjects:	Eprints STM archive > Chemical Science
Depositing User:	Unnamed user with email admin@eprints.stmarchive
Date Deposited:	15 Jun 2023 12:47
Last Modified:	12 Jan 2024 07:10
URI:	http://public.paper4promo.com/id/eprint/480

Actions (login required)

: View Item