Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives

• Published in: Journal of molecular modeling Vol. 27; no. 9; p. 266
• Main Authors: Sarala, S., Geetha, S. K., Muthu, S., Irfan, Ahmad
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.09.2021; Springer Nature B.V
• Subjects: Benzodiazepines; Benzodiazepines - chemistry; Characterization and Evaluation of Materials; Charge transfer; Chemistry; Chemistry and Materials Science; Computational Chemistry; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density of states; Energy distribution; Mathematical analysis; Models, Molecular; Molecular Docking Simulation; Molecular interactions; Molecular Medicine; Molecular orbitals; Original Paper; Parameters; Softness; Spectroscopy, Fourier Transform Infrared; Static Electricity; Theoretical and Computational Chemistry; Vibration; Vibrational spectra; NLO; DOS; NBO; FT-Raman; FTIR

The present work explores the structural parameters and vibrational frequencies as well as molecular interactions of benzodiazepine derivatives, such as clothiapine (CT), clozapine (CZ), and loxapine (LX). Employing fitting experimental data to theoretical results is used to assess the structural pa...