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.
electrical conductivity nanowires metal-DNA DFT calculations semiconductors
Bölüm | Research Article |
---|---|
Yazarlar | |
Yayımlanma Tarihi | 15 Haziran 2017 |
Gönderilme Tarihi | 5 Mayıs 2017 |
Yayımlandığı Sayı | Yıl 2017 Cilt: 1 Sayı: 1 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)