الفهرس 
Introduction
Review of LiteratureOnly 14 pages are availabe for public view
 |  | from | 277 |  |  |
| | | from | 277 | | |
Abstract
1 Determination of the preference ground state molecular geometry of thiazole (TH), 2aminothiazole(2ATH) , 4methylthiazole(4MTH) and 2aminobenzothiazole(2ABTH) using different theoretical quantum mechanical levels of computations and comparing results with the available reported experimental data for these compounds. 2 Determination of the preference geometry of the expected protonated structure, when a proton is attracted at different atomic positions of the concerned compounds and investigating the effect of protonation on their structural data using the different theoretical levels of computation. 3 Recording a recent measurements of the vibrational spectra (infrared and, if possible, Raman spectra) of thiazole (TH), 2aminothiazole(2ATH) and 4methylthiazole(4MTH) and carrying out a full quantitative assignments of the observed bands to normal modes of vibrations on the basis of the analyzed and calculated normal coordinates using the quantum mechanical method. Also, with the aid of the least square fit method, a refinement process of the molecular force constants should be carried out to obtain a set of forces, accurately reproduce the observed vibrational frequencies and represent the molecular force field. 4 Recording a recent measurement of the ultraviolet absorption spectrum of 2aminobenzothiazole (2ABTH) in solvents of different polarities and determining its experimental spectral characteristics. Also carrying out a quantitative assignment of the observed absorption bands to electronic transitions between electronic states on the basis of results of quantum mechanical molecular orbital calculation and a configuration interaction procedure (CI). 5 Investigating the charge transfer complexes formed between thiazole (TH), 4methylthiazole (4MTH) and 2aminobenzothiazole (2ABTH) as donors and Iodine molecule (I2) as acceptor, and determining the preference geometrical structure of these complexes.