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Journals / Turkish Computational and Theoretical Chemistry / 2017 / Cilt: 1 - Sayı: 1

Metal-mediated thymine base pair complexes: A DFT study

Ayhan ÜNGÖRDÜ
Nurten TEZER
Pages
35–41
Publication Date
2017-06-15
DOI
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AI Summary & Key Takeaways

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

In nanoworld, this study is expected to be shown the way for future practical applications.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The most stable of thymine-metal-thymine complexes and their geometries were determined.
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Key Findings & Data:Method was used density functional theory, B3LYP.
💡
Conclusion & Impact:In nanoworld, this study is expected to be shown the way for future practical applications.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:electrical conductivity · nanowires · metal-DNA

Abstract

The most stable of thymine-metal-thymine complexes and their geometries were determined. Method was used density functional theory, B3LYP. The calculations of systems containing C, H, N, O were described by the standard 6–311++G(d,p) basis set and for transition metals standard LANL2DZ basis set were used. Egap energy values of complexes were calculated by Chemissian program. Metal-mediated thymine base pair complexes which will used as nanowires in nanotechnology were predicted. In nanoworld, this study is expected to be shown the way for future practical applications.

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Cite This Article

ÜNGÖRDÜ, A., TEZER, N. (2017). Metal-mediated thymine base pair complexes: A DFT study. Turkish Computational and Theoretical Chemistry, Cilt: 1 - Sayı: 1, 35–41. https://ajindex.com/articles/808187

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