Computational study on the reaction pathway of α-bromoacetophenones with hydroxide ion: possible path bifurcation in the addition/substitution mechanism

S Itoh, N Yoshimura, M Sato…

Index: Kalendra, Diane M.; Sickles, Barry R. Journal of Organic Chemistry, 2003 , vol. 68, # 4 p. 1594 - 1596

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Citation Number: 22

Abstract

... The Journal of ... Table 1. Selected Bond Lengths of TSnu-X and IRC Results at B3LYP/6-31+G* a. X, R O–CO, R O–Cα, R Cα–Br, IRC. p-NMe 2, 3.016, 2.662, 2.060, substitution. ... p-CN, 2.942, 2.671, 2.033, addition. m-NO 2, 2.916, 2.680, 2.028, addition. p-NO 2, 2.932, 2.679, 2.028 ...