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A computational analysis of ortho ‐lithiation in aromatic systems
Author(s) -
Jayasuriya Keerthi,
Iyer Sury
Publication year - 1988
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560340302
Subject(s) - electrophile , molecular orbital , computational chemistry , amide , ab initio , chemistry , aromaticity , group (periodic table) , molecule , organic chemistry , catalysis
We have analyzed the ability of a tertiary amide group to activate an ortho position on aromatic system toward an electrophilic attack using an ab initio SCF molecular orbital method. The molecular electrostatic potential was used to analyze the electronic nature of the ortho ‐lithiated intermediate complex and possible sites for electrophilic attack.