TY - JOUR T1 - Schiff Bazı İçeren Tek Kristal Bileşik Üzerinde X-Işınları, Spektroskopik ve Moleküler Doking Çalışmaları TT - X-Rays, Spectroscopic and Molecular Docking Studies on Single Crystal Compounds Containing Schiff Base AU - Karakurt, Tuncay AU - Meral, Seher AU - Alaman Ağar, Ayşen PY - 2019 DA - August DO - 10.19113/sdufenbed.530279 JF - Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi JO - J. Nat. Appl. Sci. PB - Süleyman Demirel University WT - DergiPark SN - 1308-6529 SP - 505 EP - 514 VL - 23 IS - 2 LA - tr AB - Schiff bazı ve tiyazolhalkası içeren 2,2'-((1E,1'E)-(ethan-1,2-dibis(azaneliden))bis(methaneliden))bis(4-(trifloromethoksi)fenoltek kristali bu çalışmada sentezlenmiştir. Sentezlenen kristalin yapısı, IRspektroskopik ve X-ışınları analizi teknikleri kullanılarak aydınlatılmıştır. İncelenenbileşiğin fenol–imin ve keto–amin gibi iki farklı tautomer formda olabileceğigörülmüştür. Deneysel ve teorik tüm çalışmalar iki tautomer yapı üzerinde yapılmıştır.Bunun içinde bileşiğin yapısal parametreleri, GAUSSIAN 09W paket programı veDFT/B3LYP teorisi ile optimize edildikten sonra IRC (intrinsic reactioncoordinate), frontier moleküler orbital(FMO) hesaplamaları yapılmıştır. IRCçalışmasında fenol-imin formunun keto-amin formuna göre daha düşük enerjiyesahip olduğu gözlenmiş olup iki form arasındaki enerji farkı -14.71 kj/mololarak hesaplanmıştır. Ayrıca, fenol-imin ve keto-amin formlarına ait HOMOenerji değerleri sırasıyla, -6.31 ve -5.77 eV olarak hesaplanmıştır. Son olarakda iki tautomer yapının antifungal aktivite çalışmaları için 2RKV protein yapısına inhibitör ajan olabilmesiyönünde Moleküler Doking çalışması yapılmıştır. Bu hesaplama sonucundafenol-imin ve keto-amin formuna ait affinite değerleri (Doking skoru) sırasıyla,-7.7 ve -7.3 kcal/mol olarak elde edilmiş olup HOMO orbital enerjileriile affinite değerlerinin orantılı olduğu çalışmamızda gözlenmiştir. KW - Gaussian 09W KW - Fenol–imin KW - Keto–amin KW - Moleküler doking N2 - 2,2'-((1E,1'E)-(ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))bis(4-(trifluoromethoxy)phenolsingle crystal containing Schiff base and thiazole ring was synthesized in thiswork. The synthesized crystalline structure was confirmed using IRspectroscopic and X-ray analysis techniques. It has been found that theanalyzed compound may be two different tautomer forms such as phenol-imine andketo-amine. All experimental and theoretical studies were made on the twotautomeric structures. For this purpose, IRC (intrinsic reaction coordinate)and frontier molecular orbital (FMO) calculations were performed after thestructural parameters of the title compound were optimized using GAUSSIAN 09Wpackage program andDFT/B3LYP theory. In theIRC study, it was observed that the phenol-imine form had lower energy than theketo-amine form and the energy difference between the two forms was calculatedas -14.71 kj/mol. 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