A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3- PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIES

Buse FERAH

doi:https://doi.org/10.20290/btdb.37720

Makale detayları

A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3- PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIES

Yazarlar:

Buse FERAH

Yayıncı:

Eskisehir Technical University

Dergi:

Anadolu University Journal of Science and Technology B - Theoretical Sciences 2016 Vol.4 Issue 2, pp.74-90

Belge Tipi:

Makale

Yayın Tarihi:

8/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000417727

pISSN:

2667-419X

DOI:

https://doi.org/10.20290/btdb.37720

Özet:

 


The title compound, 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl)thiazole (C21H21N3S) was prepared and characterized by X – ray  single crystal diffraction and IR and NMR spectroscopies. The compound crystallizes in the triclinic space group P  with              a = 5.8973(4) Å, b = 10.4727(18) Å, c = 15.136(2) Å , α = 86.505(13)˚, β = 84.242(12)˚, γ = 89.870(13)˚ and Z = 2. The molecular geometry was optimized using Hartree-Fock and Density Functional Theory (DFT) (B3LYP) method with the 6-31G(d) basis set. Molecular electrostatic potentiel (MEP) and frontier molecular orbitals (FMO) were executed by the HF/6-31G(d) method.

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Bileşiğimiz 2-(2- benziliden hidrazinil)-4-(3- metil-3-fenilsiklobütil) tiyazol (C21H21N3S) hazırlandı ve X-ışını tek kristal kırınımı IR ve NMR spektroskopileri ile karakterize edildi. Bileşiğimiz triklinik kristal sisteme sahip olup P1̅ uzay grubuna sahip olan kristalin parametreleri a = 5.8973(4) Å, b = 10.4727(18) Å, c = 15.136(2) Å , α = 86.505(13)˚, β = 84.242(12)˚, γ = 89.870(13)˚ ve Z = 2. Moleküler geometri 6-31G(d) baz seti ile Hartree-Fock ve Yoğunluk Fonksiyoneli Teorisi (DFT) (B3LYP) metodları kullanılarak optimize edildi. Moleküler elektrostatik potensiyel (MEP) ve sınır moleküler orbitaller (FMO) HF/6-31G(d) metodu ile hesaplandı.

Makale detayları

A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3- PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIES

Yazarlar: Buse FERAH

Yayıncı: Eskisehir Technical University

Dergi: Anadolu University Journal of Science and Technology B - Theoretical Sciences 2016 Vol.4 Issue 2, pp.74-90

Belge Tipi: Makale

Yayın Tarihi: 8/2016

Belge Dili: Türkçe

Document ID (Org No.): 2000417727

pISSN: 2667-419X

DOI: https://doi.org/10.20290/btdb.37720

Sayı

Yazarlar:

Buse FERAH

Yayıncı:

Eskisehir Technical University

Dergi:

Anadolu University Journal of Science and Technology B - Theoretical Sciences 2016 Vol.4 Issue 2, pp.74-90

Belge Tipi:

Makale

Yayın Tarihi:

8/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000417727

pISSN:

2667-419X

DOI:

https://doi.org/10.20290/btdb.37720