Ph.D. Tezi Görüntüleme

Student:	Selim Kaya
Supervisor:	Prof. Uğur ÇEVİK
Department:	Fizik
Institution:	Graduate School of Natural and Applied Sciences
University:	Karadeniz Technical University Turkey

Title of the Thesis:	The Teoretical Investigation of Geometrical, Electronic and Spectroscopic Properties of Some Schiff Bases C12H18CLN3OS and C11H15CLN4S Molecules
Level:	Ph.D.
Acceptance Date:	12/4/2013
Number of Pages:	104
Registration Number:	Di949

Summary:

In this study electronic and Spectroscopic property of some Schiff bases 2-amino-6-(N-isopropyl) amidino-2-methylbenzothiazole hydrochloride (C12H18ClN3OS) and 2-

amino-6-(N-isopropyl)amidinobenzothiazole hydrochloride (C11H15ClN4S) molecules have

been investigated by using Gauss-View and Gauss 03 package program.

The molecular structure of C12H18ClN3OS and C11H15ClN4S molecules at ground

state have been found by HF, B3LYP and BLYP methods. The stable states of the

molecules 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.

Key Words: C12H18ClN3OS and C11H15ClN4S, B3LYP, BLYP, , HF, 1H and 13C, Structure

Analysis, Vibration Labeling, IR Spectrums