Year 2016, Volume 4, Issue 2, Pages 74 - 90 2016-08-25

A comparative study on 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl) thiazole : X-ray, HF and DFT studies
A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3- PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIES

Buse FERAH [1]

533 454

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.

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

Author: Buse FERAH

Bibtex @ { aubtdb262695, journal = {ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences}, issn = {2146-0272}, eissn = {2146-0191}, address = {Eskişehir Teknik Üniversitesi}, year = {2016}, volume = {4}, pages = {74 - 90}, doi = {10.20290/btdb.37720}, title = {A comparative study on 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl) thiazole : X-ray, HF and DFT studies}, key = {cite}, author = {FERAH, Buse} }
APA FERAH, B . (2016). A comparative study on 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl) thiazole : X-ray, HF and DFT studies. ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences, 4 (2), 74-90. DOI: 10.20290/btdb.37720
MLA FERAH, B . "A comparative study on 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl) thiazole : X-ray, HF and DFT studies". ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences 4 (2016): 74-90 <http://dergipark.org.tr/aubtdb/issue/24860/262695>
Chicago FERAH, B . "A comparative study on 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl) thiazole : X-ray, HF and DFT studies". ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences 4 (2016): 74-90
RIS TY - JOUR T1 - A comparative study on 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl) thiazole : X-ray, HF and DFT studies AU - Buse FERAH Y1 - 2016 PY - 2016 N1 - doi: 10.20290/btdb.37720 DO - 10.20290/btdb.37720 T2 - ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences JF - Journal JO - JOR SP - 74 EP - 90 VL - 4 IS - 2 SN - 2146-0272-2146-0191 M3 - doi: 10.20290/btdb.37720 UR - https://doi.org/10.20290/btdb.37720 Y2 - 2019 ER -
EndNote %0 ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences A comparative study on 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl) thiazole : X-ray, HF and DFT studies %A Buse FERAH %T A comparative study on 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl) thiazole : X-ray, HF and DFT studies %D 2016 %J ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences %P 2146-0272-2146-0191 %V 4 %N 2 %R doi: 10.20290/btdb.37720 %U 10.20290/btdb.37720
ISNAD FERAH, Buse . "A comparative study on 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl) thiazole : X-ray, HF and DFT studies". ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences 4 / 2 (August 2016): 74-90. https://doi.org/10.20290/btdb.37720