Theoretical considerations on the hydrolysis of 2‐dichloromethylbenzimidazole

Abstract

Hydrolysis reaction of 2-dichloromethylbenzimidazole with aqueous diethylamine was studied both experimentally and theoretically. The behavior of two other aromatic dihalides (dibromomethylbenzene and 2-fluoro-dichloromethylbenzene) was also theoretically studied, starting from already known experimental results. The theoretical calculations of local DFT-based descriptors (i.e., Fukui function, electrophilicity index) successfully account for the different reactivity of the three aromatic dihalides in the same hydrolysis reaction.

A DFT Study on the Stability and Aromaticity of Heterobenzenes Containing Group 15 Elements

“…Previous work regarding the aromaticity of alternant trisubstituted and all-substituted heterobenzenes with elements of group 15 (including Sb and Bi) have been reported by our research group [5][6][7]. The present paper deals with the evaluation of aromaticity of mono-, di-, tri, tetra-, penta-, and hexasubstituted heterobenzenes with N, P, and As atoms (see Fig.…”