The structure determination of crystals of 2-phenly-2h-phthalazin-1-one, 6-[3- phenyl -5-(trifluoromethyl)pyrazol-1-yl]- pyridazin-3(2h)-one and chromium (III) acetylacetonate by x-ray diffraction method and theoretical study

vTHE STRUCTURE DETERMINATION OF CRYSTALS OF2-PHENLY-2H-PHTHALAZIN-1-ONE, 6-[3- PHENYL -5-(TRİFLUOROMETHYL)PYRAZOL-1-YL]- PYRIDAZIN-3(2H)-ONEAND CHROMIUM (III) ACETYLACETONATEBY X-RAY DIFFRACTION METHOD AND THEORETICAL STUDY(Ph. D. Thesis)Nefise DİLEKGAZI UNIVERSITYINSTITUTE OF SCIENCE AND TECHNOLOGYOctober 2006ABSTRACTIn this study, the structure of 2-phenyl-2H-phthalazin-1-one (a = 8,085(4) Å, b =6,817(6) Å, c = 19,69(1) Å, β = 94,03(4)°, monoclinic, P21/n), 6-[3- phenyl -5-(trifluoromethyl)pyrazol-1-yl]- pyridazin-3(2H)-one (a = 7,603(2) Å, b = 8,079(2)Å, c = 11,202(4) Å, α = 82,97(3)°, β = 74,84(3)°, γ = 84,95(3)°, triclinic, P 1 ) andchromium (III) acetylacetonate (a = 13,999(5) Å, b = 7,549(5) Å, c = 16,376(5) Å,β = 98,960(5)°, monoklinic, P21/c) crystals have been determined by x-raydiffraction method. Then, molecular mechanics, semi-emprical methods and ab-initio calculations for these crystals have been carried out. Geometricparameters of crystal structures have been obtained theoretically and comparedwith x-ray results.Science code : 202.1.147Key words : X-ray, diffraction, crystal structure determinationMM+, AM1, PM3, MNDO, ab-initioPage number : 173viAdviser : Prof. Dr. Bilal GÜNEŞ