Ayhan ÜNGÖRDÜ, Nurten TEZER

8761

Metal-mediated thymine base pair complexes: A DFT study

Metal-mediated thymine base pair complexes: A DFT study

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.
Keywords:

electrical conductivity, nanowires, metal-DNA DFT calculations, semiconductors,

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Turkish Computational and Theoretical Chemistry-Cover
  • ISSN: 2587-1722
  • Başlangıç: 2017
  • Yayıncı: Koray SAYIN
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