Thesis (M.Sc.) - Cairo University - Faculty of Science - Department of Physical Chemistry

The electronic absorption spectra of 2-azido-1,3-benzothiazoles are measured in different solvents and the substituent effects are discussed. The TD-DFT using B3LYP/6-311+G(d,p) method is applied to theoretically predict the electronic transitions of the studied azides and the results were satisfactory. the spectra of the studied compounds have not been reported before; assignments of the observed bands were based on the results of theoretical calculation and not by relative to the comparing the hydrocarbon. The electron correlation energy corrections were introduced by carrying out single-point calculation at the MP2 and CCSD(T) using different basis set. The solvent effect studied by SCRF theory using the polarizable continuum model showed that the relative stability of the tetrazole species over the azide can be maximized vastly by increasing the the position of the azide-tetrazole equilibrium has been discussed.

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