A study on the electronic spectra of some 2-azidobenzothiazoles, TD–DFT treatment
作者： Rafie H. Abu-Eittah , Sabry El-Taher , Walid Hassan , Mahmoud Noamaan
DOI: 10.1016/J.SAA.2015.06.119
关键词: Delocalized electron 、 Chemistry 、 Absorption spectroscopy 、 Atomic physics 、 Molecular physics 、 Spectral line 、 Atomic orbital 、 Excited state 、 Molecular orbital 、 Ground state 、 Ultraviolet
摘要: Abstract The electronic absorption spectra of some 2-azidobenzothiazoles were measured in different solvents. effects solvent and substitution on the investigated. Substitution by a bromine atom nitro group have significant both band maxima intensity. Correlation between studied compounds corresponding hydrocarbons proved to be weak, whereas correlation observed those calculated is adequate. Theoretical treatment ultraviolet was carried out using TD–DFT procedures, at B3LYP level 6-311+G ∗∗ basis sets, results compared well with experimental values. computed molecular orbitals ground state indicate that are “localized- π ” or “localized σ while others delocalized orbitals. functions excited states lead an accurate assignment bands spectra.
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