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.
Journal Section | Research Article |
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Authors | |
Publication Date | June 15, 2017 |
Submission Date | May 5, 2017 |
Published in Issue | Year 2017 Volume: 1 Issue: 1 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)