A comparative study on 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl) thiazole : X-ray, HF and DFT studies

Yıl 2016, Cilt: 4 Sayı: 2, 74 - 90, 25.08.2016

Buse Ferah

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

Cited By: 2

Öz

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.

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

Öz

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

Anahtar Kelimeler

Siklobütan, X-ışını kırınımı, Moleküler modelleme (MM), Hartree-fock (HF), Yoğunluk fonksiyoneli teorisi (DFT)

Kaynakça

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