Quantum chemical simulation for the mechanism of benzene bromination

Autor:	Tatyana S. Pivina, Leonid I. Belen’kii, I. D. Nesterov
Rok vydání:	2021
Předmět:	Electrophilic substitution chemistry.chemical_compound Bromine chemistry Computational chemistry Bromide Molecule Halogenation chemistry.chemical_element General Chemistry Electrophilic aromatic substitution Benzene Acceptor
Zdroj:	Russian Chemical Bulletin. 70:1080-1083
ISSN:	1573-9171 1066-5285
DOI:	10.1007/s11172-021-3187-2
Popis:	Quantum chemical calculations performed using the M06-2X/6-311+G(D) method have revealed some features of the reaction of benzene with bromine in the presence of aluminum bromide. A possibility for the formation of product of the 1,4-addition of complex Br2—AlBr3 to the benzene molecule in the reaction mixture was demonstrated. Such adducts may be of interest upon considering reactions of the electrophilic substitution in benzenes bearing acceptor groups and azines. The acquired results generally confirm the mechanism accepted commonly for the electrophilic aromatic substitution.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d18847775546ba41d7998a8158aca097 https://doi.org/10.1007/s11172-021-3187-2 Zobrazit plný text záznamu Full text from SpringerLink