3,9-dimetil-1,11-difenil-4,8-diaza-undekan-1,11-dion dihidrat schiff baz ligandının kristal yapısının ve moleküler şekillenim özelliklerinin incelenmesi

Abstract

ÖZET 3,9-DİfVIETİL-1,1 1 -DÎFENIL-4,8-DIAZA-UNDEKAN-1,1 1 -DÎON DIHIDRAT SCHİFF BAZ LİGANDININ KRİSTAL YAPISININ VE MOLEKÜLER ŞEKİLLENİM ÖZELLİKLERİNİN İNCELENMESİ Yasemin YAHŞİ Balskesir Üniversitesi, Fen Bilimleri Enstitüsü, Fizik Anabüim Daiı (Yüksek Lisans Tezi / Tez Danışman

ABSTRACT THE INVESTIGATION OF THE MOLECULAR CONFORMATIONAL PROPERTIES OF SCHİFF BAZ 3,9-DÎMETHYL-1,11-DİPHENYL-4,8- DİAZA-UNDECANE-1,1 1 -DİONE DİHYDRATE Yasemin YAHŞİ Balİkesir University, Institue of Science, Department of Physics (M. Sc Thesis / Supervisor: Assist. Prof. Dr. Hülya KARA) Balikesir, 2004 In this work, the conformational analysis of 3,9-Dimethyl-1,11- diphenyl-4,8-diaza-undecane-l,ll-dione dihydrate schiff base were performed by using the semi-empirical quantum mechanical molecular orbital method AM1. In the conformational analysis, one of the torsion angles; 8i(C7-C6- C5-C3), e2(C6-C5-C3-N1), 93(N1-C2-C1-C2i) and 04(C3-N1-C2-C1) which are important in the formation of molecule and have characteristic effect in the planarity of molecule, was choosen. The molecular energy and heat of formation were calculated for each torsion angle varied every +10°, keeping the other three angles values constant. In all the combinations of torsion angles, the conformational analysis were performed for the molecule and it is found which interactions are important in the geometry of the molecule and the most stable conformation of the molecule was determined. In the results of the energy calculations, it is found that the most stable conformation of the molecule is non-planar. All the results shows that the conformation which has minimum energy arise from non-bonding H-H repulsive power. Out of these HOMO and LUMO energies, electrostatic potential energy and total charge density were calculated and plotted in 2D and 3D. KEY WORDS: Conformational analysis / Schiff base complex / Photochromism / Thermochromism / Quantum chemical calculation / Molecular Orbital Theory / AM1 111