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oai:ojs.www.eurjchem.com:article/1831 2019-06-30T04:04:09Z eurjchem:ART driver

Electronic structure and dosage correlation of 1,4-benzodiazepines Massoud, Raghdaa Adel Makhyoun, Mohamed Abdalla Solvent effect Proton transfer DFT calculations 1 4-Benzodiazepines Least square method Intrinsic reaction coordinate Density functional theory was used to calculate the electronic structure of 20 selected 1,4-benzodiazepine derivatives. Certain parameters were extracted from the theoretical calculations, including the proton affinity of N1, the total energy, HOMO and LUMO energies, the total positive atomic charge, dipole moment and molecular volume. These parameters were used for the correlation with the minimum effective dose acting on human. The correlation was performed by applying linear least square method. Seven parameters were found to afford good fit. Clorazepate, one of the benzodiazepines, was studied extensively, it contains a carboxylate group, which can act as an ordinary molecule or zwitterions, where the ionisable proton migrates to N1. The energy gap between the two forms was found to be strongly dependent on the solvent dielectric constant. Atlanta Publishing House LLC 2019-06-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/1831 10.5155/eurjchem.10.2.108-112.1831 European Journal of Chemistry; Vol. 10 No. 2 (2019): June 2019; 108-112 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1831/pdf_1831 Copyright (c) 2019 Authors