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Title: Computational studies and reactivity of nucleophiles in benzylation reactions
Authors: Reddy, S Ranga
Kalyani, P
Rao, B Rajeswara
Manikyamba, P
Issue Date: Feb-2008
Publisher: CSIR
Abstract: The nucleophilic substitution reactions of benzyl bromide using 2-mercapto benzimidazole, 2-mercaptobenzoxazole and 2-mercaptobenzothiazole as nucleophiles have been studied in methanol and acetone media. The higher reactivity of 2-mercaptobenzimidazole is attributed to the presence of two nitrogen atoms holding a pair of electrons on either side of the >C=S group. The heat of formation, Δ Hf, computed from AM1 studies indicates that the reactivity of the nucleophiles is related to Δ Hf, and HOMO-LUMO gap of the nucleophile.
Description: 236-239
ISSN: 0376-4710
Appears in Collections:IJC-A Vol.47A(02) [February 2008]

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