Abstract

A new family of 1, 2, 3-triazole-based benzodiazepines have been synthesized by the Huisgen 3+2 dipolar cycloaddition reaction of diazepam with O-propargyl salicylaldehydes in the aqueous medium. Mild reaction conditions, excellent yields (70-98%), environment-friendly method and easily prepared starting materials are the key features of the protocol. Density functional theory calculations were also conducted using the B3LYP functional and 6-31++G(d, p) basis set on the structure of the characterized structure 6a. Structural, electronic and thermodynamic data such as electrophilicity index, APT charge distribution and electrostatic potential map were calculated by the computational method and interpreted. (C) 2021 Elsevier B.V. All rights reserved.