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

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.