Effect of the methyl group on intermolecular characteristics of benzodiazepine-2,4-dione

2014/04/02 by A. El Assyry, El Assyry, A., B. Benali +3
Chemistry · Materials Science · #Inorganic and Organometallic Chemistry #Nonlinear Optical Materials Research #Synthesis and properties of polymers

paper · doi:10.48317/imist.prsm/morjchem-v1i1.1851

openalex publication_date 2014/04/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/01

Abstract

In this work we determined the effect of the methyl group on intermolecular interactions of benzodiazepine. The single-crystal structure of benzodiazepine-2,4dione (C9H8N2O2) and 1,5-dimethylbenzodiazepine-2,4-dione (C11H12N2O2) was determined at room temperature. These molecules are mirror symmetrical; their R values respectively are 0.0786 for 322 observed reflections and 0.043 for 781 observed reflections. Quantum chemical calculations using DFT at the B3LYP/6-31G* level of theory was further used to calculate some electronic properties of the molecule in order to ascertain any correlation between the experimental and theoretical results.

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