Abstract: Conclusions 1. Calculations of the energy of the reaction, the characteristics of the electron distribution, and an analysis of the triplet instability of the RHF solution in the reaction of benzene, furan, and pyrrole with the electrophilic particles H+, F+, Cl+, Br+, NO2 +, and CH3 + in the starting stage of electrophilic substitution were performed by the method of SCF MO LCAO in the CNDO/2 approximation in the formalism of the restricted (RHF) and unrestricted Hartree-Fock (UHF) method. 2. Based on an analysis of the zone of the triplet instability of the RHF solution, it was shown that the observed characteristics of the activity, positional and substrate selectivity of aromatic and heteroaromatic molecules begins to be established in the zone of electron transfer from the substrate to the electrophilic reagent with distances between reagents of less than 2.5 Å. 3. The effect of a polar solvent on the parameters of the electron transfer zone was analyzed. It was shown that electron transfer is possible in the attack of benzene by H+, F+, and NO2 + particles and in attack of furan and pyrrole by H+, F+, Cl+, and N02 cations in this case.

Cite: Gorb L.G. , Abronin I.A. , Korsunov V.A. , Zhidomirov G.M. , Litvinov V.N.
Role of Charge Transfer in Aromatic Electrophilic Substitution Reactions
Russian Chemical Bulletin. 1984. V.33. N5. P.991-996. DOI: 10.1007/BF01141711 WOS Scopus РИНЦ OpenAlex

Original: Горб Л.Г. , Абронин И.А. , Корсунов В.А. , Жидомиров Г.М. , Литвинов В.Н.
Роль состояний с переносом заряда в реакциях ароматического электрофильного замещения
Известия Академии наук. Серия химическая. 1984. №5. С.1079-1085. РИНЦ ANCAN

Dates:

Submitted:	Mar 24, 1983
Published print:	May 1, 1984

Identifiers:

Web of science:	WOS:A1984TW95000022
Scopus:	2-s2.0-34250137979
Elibrary:	30908278
OpenAlex:	W2048959039

Citing:

DB	Citing
Scopus	Нет цитирований
OpenAlex	Нет цитирований

Altmetrics: