2013

Benzimidazol Türevi Ligandlar İçeren [Mn(CO)3(bpy)L]X TipiKomplekslerin DFT/TDDFT Analizi

Karbon monoksit molekülünün doku için sadece toksik değil tedavi edici de olduğunun anlaşılmasından sonra, güvenli ve kontrollü karbon monoksit taşıma ajanı olarak metal karbonil komplekslerinin kullanılmaya başlanması, bu tür komplekslere olan ilginin son yıllarda artmasına neden olmuştur. Bu nedenle pek çok yeni kompleks sentezlenip karakterize edilmiş ve CO-salınım aktiviteleri incelenmiştir. Hedef dokuya en uygun COsalıcı molekülü bulabilmek için pek çok molekülün sentezi gerekir ki bu durum zaman ve ekonomik kısıtlamalardan dolayı tercih edilen bir yol değildir. Fakat sentezi planlanan bir molekülün DFT/TDDFT hesaplarının yapılması, moleküllerin bir kısım özelliklerinin öngörülmesini sağlayabilir. CO-salınımı açısından bu öngörünün oluşabilmesi için sentezi yapılarak CO-salınımı incelenmiş fazla sayıda molekülün deneysel sonuçları ile teorik/hesaplamalı sonuçlarının karşılaştırılması gerekir. Bu çalışmanın amacı, BP86 ve B3LYP fonksiyonelleri ile kararlılıklarının karşılaştırılması için [Mn(CO)3(bpy)L]X (bpy: 2,2-bipyridyl; L: N-4methylbenzylbenzimidazole, tetramethylbenzylbenzimidazole, moleküllerini optimize etmek, orbital etkileşimleri için duyarlı bölgelerin saptanması için orbital yapılarını analiz etmek, ana elektronik geçişleri saptamak ve ideal PhotoCORMs için öngörü kazanmaktır

DFT/TDDFT Analysis of [Mn(CO)3(bpy)L]X Type Complexes with Benzimidazole Derivative Ligands

Metal carbonyl complexes which have used as a safe storing and controllable transporting agent for carbon monoxide have led to increase in interest after the carbon monoxide molecule is not only toxic but also therapeutic for tissue. Many novel metal carbonyl complexes therefore were synthesized and characterized and CO-releasing properties of these complexes were analyzed. Many CO-releasing molecules should be synthesized and analyzed to find ideal one for target tissue, but this is not a preferable way because of the economic and time constraints. DFT/TDDFT calculations of a molecule which was planned to synthesize and analyze could be provide insights for some characteristics of molecules. Experimental results of a great number of synthesized/characterized molecules must be compared with theoretical/computational results to gain insight into CO-releasing properties. The aims of this study are to optimize [Mn(CO)3(bpy)L]X (bpy: 2,2-bipyridyl; L: N-4-methylbenzylbenzimidazole, tetramethylbenzylbenzimidazole, N-2,3,4,5,6-pentamethylbenzylbenzimidazole; X: SO3CF3, PF6) molecules for comparing the stabilities with BP86 and B3LYP functionals, to analyze orbital structures for detecting the susceptible region for orbital interactions, to determine the main electronic transitions and to gain insight for ideal PhotoCORMs

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