Quantum chemical study of ferrocene derivatives 1. Arylation reactions with aminobenzoic acids

Quantum chemical calculations of arylation reactions of ferrocene with three aminobenzoic acid isomers were carried out. Based on the results of the calculations using HF/3-21G, DFT/ B3LYP/3-21G and their comparison with experimentally obtained data, the causes of the difference in the yields of iso...

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Bibliographic Details
Published in:Russian chemical bulletin 2017-04, Vol.66 (4), p.721-723
Main Authors: Mamarakhmonov, M. Kh, Belen´kii, L. I., Djurayev, A. M., Chuvylkin, N. D., Askarov, I. R.
Format: Article
Language:English
Subjects:
Brief Communications
Chemical reactions
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Inorganic Chemistry
Isomers
Mathematical analysis
Organic Chemistry
Quantum chemistry
Reaction products
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Summary:Quantum chemical calculations of arylation reactions of ferrocene with three aminobenzoic acid isomers were carried out. Based on the results of the calculations using HF/3-21G, DFT/ B3LYP/3-21G and their comparison with experimentally obtained data, the causes of the difference in the yields of isomer reaction products in the gas phase and in a solution were analyzed.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-017-1799-3