In this study electronic and spectroscopic property of some Schiff bases 2-amino-6-(n-ısopropyl) amidinobenzothiazole hydrochloride (C11H15CLN4S) molecule has been investigated by using gauss-view and gaussian 03w, revision 2004 e01, gaussian, ınc., wallingford ct. package program.
The molecular structures of C11H15CLN4S molecule at ground state have been found by HF, B3LYP and BLYP methods. The stable states of the molecule have been found by using geometrical optimization and the bond length and bond angles were calculated by using 6-31G, 6-31G+, 6-31G++ and 6-31G++(d,p) basic sets. The infrared vibration frequencies and 1H and 13C NMR chemical shift values of these molecules were theoretically calculated. Obtained theoretical values were compared with experimental data. The most probable full molecular orbital energy states (εHOMO, eV), the least probable empty orbital molecular orbital energy states ((εLUMO, eV) have been investigated using HF and B3LYP and BLYP methods with 6-31G, 6-31/G+, 6-31G++ and 6-31G++(d,p) basic sets at 12 different sets at stable state. The hardness (η) and electro negativity (χ) parameters were determined taking into account these energy values.
It was observed that theoretical and experimental values were in a good agreement within the uncertainty limits.