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Journals / Cumhuriyet Science Journal / 2017 / Cilt: 38 - Sayı: 4

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

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

Elvan ÜSTÜN
Pages
690–698
Publication Date
2022-10-12
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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

📌 3 Key Takeaways

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Objective & Hypothesis: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.
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Key Findings & Data:Many novel metal carbonyl complexes therefore were synthesized and characterized and CO-releasing properties of these complexes were analyzed.
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Conclusion & Impact: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
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

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, 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

Özet

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

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Cite This Article

ÜSTÜN, E. (2022). DFT/TDDFT Analysis of [Mn(CO)3(bpy)L]X Type Complexes with Benzimidazole Derivative Ligands. Cumhuriyet Science Journal, Cilt: 38 - Sayı: 4, 690–698. https://ajindex.com/articles/478126

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References (15)

  1. . Mond L., Langer C., Quincke F., Action of carbon monoxide on nickel, J Chem Soc 1890
  2. . Romão C.C., Blättler W.A., Seixas J.D., Bernardes G.J.L., Developing drug molecules for theraphy with carbon monoxide, Chem Soc Rev 2012
  3. . Tenhunen R., Marver H.S., Schmid R., The enzymatic conversion of heme to billirubib by microsomal heme oxygenase, Biochemistry 1968
  4. . Hasegawa U., van der Viels A.J., Simeoni E., Wandrey C., Hubbel J.A., Carbon monoxide-releasing micelles for immunotheraphy, J Am Chem Soc 2010
  5. 18273-80. [5]. Ahanger A.A., Prawez S., Kumar D., Prasad R., Tandan S.K., Kumar D., Wound healing activity of carbon monoxide liberated from CO-releasing molecule (CO-RM), NaunynSchmiedeberg's Archives of Pharmacology 2011
  6. . Motterlini R., Haas B., Foresti R., Emerging concepts on the anti-inflammatory actions of carbon monoxide releasing molecules (CORMs), Medical Gas Research 2012
  7. . Chau L.Y., Heme oxygenase-1:emerging target of cancer theraphy, Journal of Biomedical Science 2015
  8. . Motterlini R., Otterbein L.E., The therapeutic potential of carbon monoxide, Nat Rev Drug Discov 2010
  9. . Üstün E., Ayvaz M.Ç., Çelebi M.S., Aşcı G., Demir S., Özdemir İ., Structure, COreleasing property, electrochemistry, DFT calculation, and antioxidant activity of benzimidazole derivative substituted [Mn(CO)3(bpy)L]PF6 type novel manganese complexes, Inorganica Chimica Acta 2016
  10. . Üstün E., Özgür A., Coşkun K.A., Demir S., Özdemir İ., Tutar Y., CO-releasing properties and anticancer activities of manganese complexes with imidazole/benzimidazole ligands, J Coord Chem 2016
  11. . Mahan V.L., Neuroprotective, neurotherapeutic, and neurometabolic effects of carbon monoxide, Medical Gas Research 2012
  12. . Zacharia V.M., Shiloh M.U., Effect of carbon monoxide on Mycobacterium tuberculosis pathogenesis, Medical Gas Research 2012
  13. . Patterson E.K., Fraser D.D., Capretta A., Potter R.F., Cepinskas G., Carbon monoxide-releasing molecule 3 inhibits myeloperoxidase (MPO) and protects against MPO-induced vascular endothelial cell activation/dysfunction Free Radical Biology and Medicine 2014
  14. . Babu D., Motterlini, R., Lefebvre, R.A., CO and CO-releasing molecules (CO-RMs) in acute gastrointestinal inflammation, British Jornal of Pharmacology 2015
  15. . Fairlamb I.J.S., Duhme-Klair A.K., Lynam J.