A structural study on the azide–tetrazole equilibrium in the azidobenzothiazole system. DFT-treatment
作者： Rafie H. Abu-Eittah , Sabry El-Taher , Walid M.I. Hassan , Mahmoud A. Noamaan
DOI: 10.1016/J.COMPTC.2014.01.024
关键词:
摘要: Abstract Many 2-substituted benzothiazole derivatives are reported to possess a broad spectrum of biological activities, 2-azidobenzothiazole is scarely in the literature. This study investigates structural properties some azidobenzothiazoles, addition azido–tetrazole isomerism. All calculations were carried out using Gaussian 09 package and DFT-B3LYP/6-311+G(d,p) procedure. The optimized geometry, NBO-charge density, molecular orbitals, all studied species investigated discussed. azide–tetrazole isomerism proved be initiated by “π-atomic orbital” overlap process rather than an “electrostatic” attraction process. Solvent effect on for parent has been investigated. Self Consistent Reaction Field (SCRF) theory Polarizable Continuum Model (PCM) at B3LYP/6-311+G(d,p) level used.
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