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Journals / Hacettepe Journal of Biology and Chemistry / 2017 / Cilt: 45 - Sayı: 2

Experimental (X-ray Diffraction and FT-IR) and Quantum Chemical Studies (HF and DFT) of Ethyl 3-hydroxy-7-methyl3-(3-methyl-3-phenylcyclobutyl)-5-phenyl-3,5-dihydro-5Hthiazolo [3,2-a]pyrimidine-6-carboxylate

Etil 3-hidroksi-7-metil-3-(3-metil-3-fenilsiklobütil)-5-fenil-3,5dihidro5H-tiyazolo [3,2-a] pirimidin-6-karboksilat’ın Deneysel (X-ışını kırınımı ve FT-IR) ve Kuantum Kimyasal (HF ve DFT) Çalışmaları

Alaaddin ÇUKUROVALI
İbrahim YILMAZ
Muharrem DİNÇER
Fatih ŞEN
Pages
175–186
Publication Date
2022-10-17
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The frontier molecular orbital (FMO) and Mulliken population analysis of the optimized geometries were investigated by theoretical calculation results.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
📊
Key Findings & Data: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.
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Conclusion & Impact:The frontier molecular orbital (FMO) and Mulliken population analysis of the optimized geometries were investigated by theoretical calculation results.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

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.

Özet

Etil 3-hidroksi-7-metil-3-(3-metil-3-fenilsiklobütil)-5-fenil-3,5-dihidro-5H-tiyazolo [3,2-a] pirimidin-6- karboksilat 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.

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Cite This Article

ÇUKUROVALI, A., YILMAZ, İ., DİNÇER, M., ŞEN, F. (2022). Experimental (X-ray Diffraction and FT-IR) and Quantum Chemical Studies (HF and DFT) of Ethyl 3-hydroxy-7-methyl3-(3-methyl-3-phenylcyclobutyl)-5-phenyl-3,5-dihydro-5Hthiazolo [3,2-a]pyrimidine-6-carboxylate. Hacettepe Journal of Biology and Chemistry, Cilt: 45 - Sayı: 2, 175–186. https://ajindex.com/articles/529099

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