Experimental X-ray Diffraction and FT-IR and Quantum Chemical Studies HF and DFT of Ethyl 3-hydroxy-7-methyl- 3- 3-methyl-3-phenylcyclobutyl -5-phenyl-3,5-dihydro-5H- thiazolo [3,2-a]pyrimidine-6-carboxylate

Abstract

The title compound, ethyl 3-hydroxy-7-methyl-3- 3-methyl-3-phenylcyclobutyl -5-phenyl-3,5-dihydro-5Hthiazolo[3,2-α]pyrimidine-6-carboxylate, was synthesized and characterized by experimental and quantum chemical methods. The crystal structure of compound was brought to light by single crystal X-ray diffraction method and its vibrational spectrum FT-IR in solid state was observed in the region 4000-400 cm-1. The molecular geometry was those obtained from the X-ray structure determination was optimized using HartreeFock and Density Functional Theory DFT/B3LYP method with the 6-31G d basis set in ground state. From the optimized geometry of the molecule, geometric parameters bond lengths, bond angles, torsion angles and vibrational assignments of the compound have been theoretically calculated and compared with the experimental data. The obtained structural and vibrational results are well in agreement with the experimental measurement. The frontier molecular orbital FMO and Mulliken population analysis of the optimized geometries were investigated by theoretical calculation results.

Keywords

• Thiazolo[3,2-α]-pyrimidine,X-ray diffraction,IR spectroscopy,Density Functional Theory,HOMO and LUMO,Mulliken Charge

Etil 3-hidroksi-7-metil-3- 3-metil-3-fenilsiklobütil -5-fenil-3,5dihidro- 5H-tiyazolo [3,2-a] pirimidin-6-karboksilat’ın Deneysel X-ışını kırınımı ve FT-IR ve Kuantum Kimyasal HF ve DFT Çalışmaları

Abstract

il 3-hidroksi-7-metil-3- 3-metil-3-fenilsiklobütil -5-fenil-3,5-dihidro-5H-tiyazolo [3,2-a] pirimidin-6karboksilat başlıklı bileşik sentezlenmiştir ve deneysel ve kuantum kimyasal yöntemlerle karakterize edilmiştir. Bileşiğin kristal yapısı tek-kristal X-ışını kırınımı yöntemi ile aydınlatılmış ve katı halde titreşimsel spektrumu FT-IR 400-4000 cm-1 aralığında gözlenmiştir. X-ışını kırınımından elde edilen moleküler geometri temel halde Yoğunluk Fonksiyoneli Teorisi YFT yöntemi 6-31G d baz seti ile optimize edilmiştir. Optimize geometriden elde edilen bağ uzunlukları, bağ açıları, torsion açıları ve titreşimsel işaretlemeleri deneysel dataları ile karşılaştırılmıştır. Yapısal ve titreşimsel işaretlemeler deneysel ölçümlerle iyi bir uyum içindedir. Optimize geometriye ait sınır moleküler orbital ve Mulliken yük analizi teorik hesaplama sonuçları kullanılarak incelenmiştir

Keywords

• Tiazol[3,2-α]-pirimidin, X-ışını kırınımı, IR spektroskopisi, Yoğunluk Fonksiyoneli Teorisi, HOMO ve LUMO, Mulliken yükü.

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