G. E. Zaikov

The Relationship between the Antimicrobial Properties of Benzylpenicillin and the Quantum Chemical Parameters of Its Structure (The DFT Method)

V. А. Babkin, D. S. Andreev, А. А. Pristanskov, L. М. Lisina, А. I. Rakhimov, N. А. Rakhimova, V. S. Belousova & G. E. Zaikov · Chemical Science International Journal · 2015

The relationship between the antimicrobial properties of benzylpenicillin and its electronic structure, the analysis of which has been carried out by the quantum chemical DFT-PBE0 / 6-311g **method, has been examined   for the first time. The carbonyl groups of benzylpenicillin r...

Open access Research Article 10.9734/ACSJ/2016/22022

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 · 2016

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...

Open access Research Article 10.9734/ACSJ/2016/22405