DFT/TDDFT Analysis of [Mn(CO)3(bpy)L]X Type Complexes with Benzimidazole Derivative Ligands
Journal Title: Cumhuriyet Science journal - Year 2017, Vol 38, Issue 4
Abstract
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, N-2,4,6-trimethylbenzylbenzimidazole, N-2,3,5,6-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.
Authors and Affiliations
Elvan ÜSTÜN
Keywords
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- EP ID EP488452
- DOI 10.17776/csj.349257
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