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On the mechanisms of aromatic substitution reactions

✍ Scribed by Teruhiro Takabe; Kiyoshi Takenaka; Kizashi Yamaguchi; Takayuki Fueno

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
459 KB
Volume
44
Category
Article
ISSN
0009-2614

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✦ Synopsis

Gencralizcd Hartrce-Fock (CHF) calculations Indicate that the aromatic substitutiou reaction kr the ground state CXI bc classified into three types: (A) nonradical ionic (S N2, SE2) reaction, where the closed-shell character is always retained; (B) electron-transfer type I (ET I) reaction, where the electron-transfcr biradical property developsat an intermediate stag of the reactIon; (C) electron-transfer type II (ET II) reaction, where two radicals can be produced in an initial stage OF the reaction. It IF found that not only the energy gap between the HOhlO and the LUMO but also the Coulomb and exchange attraction terms as well as molecular deformations play an important role in the ET I reactions.

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