A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3- PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIES
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)...
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| Format: | Article |
| Language: | English |
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Anadolu University
2016-08-01
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| Series: | Anadolu University Journal of Science and Technology: B Theoretical Sciences |
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| Online Access: | http://dergipark.gov.tr/aubtdb/issue/24860/262695?publisher=anadolu |
| _version_ | 1797913515103617024 |
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| author | Buse FERAH |
| author_facet | Buse FERAH |
| author_sort | Buse FERAH |
| collection | DOAJ |
| description | 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 |
| first_indexed | 2024-04-10T12:13:56Z |
| format | Article |
| id | doaj.art-d5c333c9f14747eeb5b5740c7ede890c |
| institution | Directory Open Access Journal |
| issn | 2146-0272 2146-0191 |
| language | English |
| last_indexed | 2024-04-10T12:13:56Z |
| publishDate | 2016-08-01 |
| publisher | Anadolu University |
| record_format | Article |
| series | Anadolu University Journal of Science and Technology: B Theoretical Sciences |
| spelling | doaj.art-d5c333c9f14747eeb5b5740c7ede890c2023-02-15T16:15:54ZengAnadolu UniversityAnadolu University Journal of Science and Technology: B Theoretical Sciences2146-02722146-01912016-08-0142749010.20290/btdb.3772026A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3- PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIESBuse FERAHBileşiğimiz 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 hesaplandıhttp://dergipark.gov.tr/aubtdb/issue/24860/262695?publisher=anadoluSiklobütan X-ışını kırınımı Moleküler modelleme (MM) Hartree-fock (HF) Yoğunluk fonksiyoneli teorisi (DFT) |
| spellingShingle | Buse FERAH 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 Siklobütan X-ışını kırınımı Moleküler modelleme (MM) Hartree-fock (HF) Yoğunluk fonksiyoneli teorisi (DFT) |
| title | A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3- PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIES |
| title_full | A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3- PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIES |
| title_fullStr | A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3- PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIES |
| title_full_unstemmed | A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3- PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIES |
| title_short | A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3- PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIES |
| title_sort | comparative study on 2 2 benzylidenehydrazinyl 4 3 methyl 3 phenylcyclobutyl thiazole x ray hf and dft studies |
| topic | Siklobütan X-ışını kırınımı Moleküler modelleme (MM) Hartree-fock (HF) Yoğunluk fonksiyoneli teorisi (DFT) |
| url | http://dergipark.gov.tr/aubtdb/issue/24860/262695?publisher=anadolu |
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