Repository of Research and Investigative Information

Repository of Research and Investigative Information

Baqiyatallah University of Medical Sciences

Efficient synthesis of novel 1, 2, 3-triazole-based diazepam derivatives by click CuAAC reaction: Spectroscopic characterizations and DFT studies

(2021) Efficient synthesis of novel 1, 2, 3-triazole-based diazepam derivatives by click CuAAC reaction: Spectroscopic characterizations and DFT studies. Journal of Molecular Structure. p. 10. ISSN 0022-2860

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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.

Item Type: Article
Keywords: 1,4-Benzodiazepine CuAAC Reaction Anticonvulsant Alkyne-Azide Cycloaddition Reaction DFT Calculations cycloaddition reaction green synthesis gas-phase alkyne azide expedient system carbon Chemistry
Page Range: p. 10
Journal or Publication Title: Journal of Molecular Structure
Journal Index: ISI
Volume: 1246
Identification Number: https://doi.org/10.1016/j.molstruc.2021.131206
ISSN: 0022-2860
Depositing User: مهندس مهدی شریفی
URI: http://eprints.bmsu.ac.ir/id/eprint/9779

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