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

Buse FERAH | Zendy

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

Author(s) -

Buse FERAH

Publication year - 2016

Publication title -

anadolu üniversitesi bilim ve teknoloji dergisi - b teorik bilimler

Language(s) - Turkish

Resource type - Journals

eISSN - 2146-0191

pISSN - 2146-0272

DOI - 10.20290/btdb.37720

Subject(s) - thiazole , x ray , chemistry , computational chemistry , stereochemistry , physics , optics

Bilesigimiz 2-(2- benziliden hidrazinil)-4-(3- metil-3-fenilsiklobutil) tiyazol (C21H21N3S) hazirlandi ve X-isini tek kristal kirinimi IR ve NMR spektroskopileri ile karakterize edildi. Bilesigimiz triklinik kristal sisteme sahip olup P1 uzay grubuna sahip olan kristalin parametreleri a = 5.8973(4) A, b = 10.4727(18) A, c = 15.136(2) A , α = 86.505(13)˚, β = 84.242(12)˚, γ = 89.870(13)˚ ve Z = 2. Molekuler geometri 6-31G(d) baz seti ile Hartree-Fock ve Yogunluk Fonksiyoneli Teorisi (DFT) (B3LYP) metodlari kullanilarak optimize edildi. Molekuler elektrostatik potensiyel (MEP) ve sinir molekuler orbitaller (FMO) HF/6-31G(d) metodu ile hesaplandi

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