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

M. Kh. Mamarakhmonov; L. I. Belen´kii; A. M. Djurayev; N. D. Chuvylkin; I. R. Askarov

doi:10.1007/s11172-017-1799-3

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

作者: Mamarakhmonov M.K.¹, Belen´kii L.I.², Djurayev A.M.¹, Chuvylkin N.D.², Askarov I.R.¹
隶属关系:
1. Z. M. Babur Andijan State University
2. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
期: 卷 66, 编号 4 (2017)
页面: 721-723
栏目: Brief Communications
URL: https://journal-vniispk.ru/1066-5285/article/view/240489
DOI: https://doi.org/10.1007/s11172-017-1799-3
ID: 240489

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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.