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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Published Version
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