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Journals / Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2020 / Cilt: 13 - Sayı: 3

DFT Computational Studies on Some Cobaloximes

Bazı Kobaloksimler Üzerinde YFT Hesaplamalı Çalışmalar

Ayşin Zülfikaroğlu
Pages
1299–1316
Publication Date
2022-10-11
DOI
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AI Summary & Key Takeaways

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

The order of interaction of cobaloximes with all biomolecules followed the sequence C1 > C2 > C3 > C4 > C5.

📌 3 Key Takeaways

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Objective & Hypothesis:This study carried out quantum chemical investigations on cobaloxime complexes: [Co(dpgH)2Cl(H2O)] (C1), [Co(dpgH)2(Pz)Cl] (C2), [Co(dpgH)2(Im)Cl] (C3), [Co(dpgH)2(py)Cl] (C4) and [Co(dpgH)2 (CH3)(py)Cl] (C5), where dpgH− is diphenyl glyoximate, Pz is pyrazine, Im is imidazole and py is pyridine.
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Key Findings & Data:The stable molecular geometries of these complexes were achieved using Density Functional Theory (DFT).
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Conclusion & Impact:The order of interaction of cobaloximes with all biomolecules followed the sequence C1 > C2 > C3 > C4 > C5.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

This study carried out quantum chemical investigations on cobaloxime complexes: [Co(dpgH)2Cl(H2O)] (C1), [Co(dpgH)2(Pz)Cl] (C2), [Co(dpgH)2(Im)Cl] (C3), [Co(dpgH)2(py)Cl] (C4) and [Co(dpgH)2 (CH3)(py)Cl] (C5), where dpgH− is diphenyl glyoximate, Pz is pyrazine, Im is imidazole and py is pyridine. The stable molecular geometries of these complexes were achieved using Density Functional Theory (DFT). The values of the geometrical parameters obtained from optimized cobaloxime complexes were compatible with experimental data. In order to predict the chemical reactivity of the complexes, their frontier molecular orbital (FMO) energies and their reactivity parameters based on DFT were calculated for optimized cobaloxime complexes. The interaction of the cobaloximes with different DNA bases and Watson–Crick base pairs (A–T and G–C) were explored on the basis of the different reactivity parameters of density functional reactivity theory (DFRT). The results revealed that cobaloximes studied generally acted as an electron-acceptor agent in their interaction with biomolecules. The order of interaction of cobaloximes with all biomolecules followed the sequence C1 > C2 > C3 > C4 > C5.

Özet

Bu çalışmada, kobaloksim kompleksleri ―[Co(dpgH)2Cl(H2O)] (C1), [Co(dpgH)2(Pz)Cl] (C2), [Co(dpgH)2(Im)Cl] (C3), [Co(dpgH)2(py)Cl] (C4) ve [Co(dpgH)2 (CH3)(py)Cl] (C5), dpgH− = difenilglioksim, Pz=pirazin, Im= imidazol and Py= Piridin‖ üzerine kuantum kimyasal araştırmalar yapılmıştır. Komplekslerin kararlı moleküler geometrileri, Yoğunluk Fonksiyonel Teorisi (YFT) yöntemleri kullanılarak elde edilmiştir. Optimize edilmiş kobaloksim komplekslerinden elde edilen geometrik parametre değerlerinin deneysel verilerle uyumlu olduğu görülmüştür. Komplekslerin kimyasal reaktivitesini tahmin etmek için, sınır moleküler orbital (SMO) enerjileri ve YFT'ye dayalı reaktivite parametreleri, optimize edilmiş kobaloksim kompleksleri için hesaplanmıştır. Kobaloksimlerin farklı DNA bazları ve Watson - Crick baz çiftleri (A - T ve G - C) ile etkileşimi, yoğunluk fonksiyonel reaktivite teorisinin (DFRT) farklı reaktivite parametreleri ile araştırılmıştır. Sonuçlar, incelenen kobaloksimlerin biyomoleküllerle etkileşimlerinde genellikle bir elektron-alıcı olarak davrandığını göstermiştir. Kobaloksimlerin tüm biyomoleküller ile etkileşim sırasının C1> C2> C3> C4> C5 şeklinde olduğu belirlenmiştir.

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Cite This Article

Zülfikaroğlu, A. (2022). DFT Computational Studies on Some Cobaloximes. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 13 - Sayı: 3, 1299–1316. https://ajindex.com/articles/505452

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