Quantum chemical simulation for the mechanism of benzene bromination

Quantum chemical simulation for the mechanism of benzene bromination Full article

Journal

Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285

Output data

Year: 2021, Volume: 70, Number: 6, Pages: 1080-1083 Pages count : 4 DOI: 10.1007/s11172-021-3187-2

Authors

Nesterov I.D. ¹ , Belen’kii L.I. ¹ , Pivina T.S. ¹

Affiliations

1	N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow (Russian Federation)

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.

Nesterov I.D. , Belen’kii L.I. , Pivina T.S.
Quantum chemical simulation for the mechanism of benzene bromination
Russian Chemical Bulletin. 2021. V.70. N6. P.1080-1083. DOI: 10.1007/s11172-021-3187-2 WOS Scopus OpenAlex

Web of science:	WOS:000673579800005
Scopus:	2-s2.0-85110381757
OpenAlex:	W3179495659

DB	Citing
OpenAlex	3
Scopus	2
Web of science	1