The structural analysis of some hidrazone and formazan complexes by using x-ray diffraction, theoretical and semi-empirical methods

3THE STRUCTURAL ANALYSIS OF SOME HIDRAZONEAND FORMAZAN COMPLEXES BY USING X-RAY DIFFRACTION,THEORETICAL AND SEMI-EMPIRICAL METHODS.(Ph.D Thesis)Tuncay TUNÇGAZI UNIVERSITYINSTITUTE OF SCIENCE AND TECHNOLOGYHaziran 2004ABSTRACTIn this study, a series hidrazone and formazan compounds synthesized that havefound widespread application in medicine, technology and analytical chemistry.The structures of good quality crystals of these compounds have beendetermined by x-ray diffraction. The structures of poor quality crystals ofthese compounds have been determined and compared by theoretical and semi-empirical methods besides. The compounds that determined crystal structuresby x-ray difraction method have been determined by theoretical and semi-empirical methods too. The results have been compared. Intensity data used forstructure anlysis were collected on an Enraf-Nonius CAD4 and Stoe IPDS-2difractometers with MoK α radiation. The structures were determined bySHELXS97, SHELXS86 and SHELXL97 crystal structure determination andrefinement programs. The figures of molecules and chemical diagrams weredrawn by CHEMWIN, ORTEPIII and DIAMOND programs. The molecularmodels and the chemical computations of compounds have been made byMolecular Mechanics (MM3) program for theoretical methods, ParametrizedModel 3 (PM3) and Austin Model 1 (AM1) programs for semi-empiricalmethods inside Alchemy 2000 package. Especially, In formazan compounds, ithas been investigated the effect to molecular conformation of differentsubstituents bonding with basic structure and drawn 3D conformations.4Science Code : 404.05.01Key Words : Hidrazone, Formazan, MM3, PM3, AM1Page Number : 139Adviser : Prof Dr. Rahmi YAĞBASANTEŞEKKÜRTez çalışmam süresince bana her konuda yardımcı olan, yol gösteren bilgi vetecrübelerini paylaştığım hocam Sayın Prof. Dr. Rahmi YAĞBASAN'a, kristallerin