Effect on frontier molecular orbitals of substituents in 5-position of uracil base pairs in vacuum and water
2017 ◽
Vol 16
(07)
◽
pp. 1750066
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Keyword(s):
The most stable structure of 5-substituted uracil base pairs and metal-mediated-5-substituted uracil complexes are determined. Density functional theory (DFT) method is used in the calculations which are carried out both in vacuum and water. LANL2DZ and 6–311[Formula: see text]G(d,p) basis sets are used for metals and the rest atoms, respectively. Effects on frontier molecular orbitals and energy gaps of substituents in 5-position of uracil base pairs in vacuum and water are found. Conductivity of base pairs or complexes are investigated for single nanowires studied by band theory. It is expected that this study will be an example for future studies that require new nanotechnological applications.
2009 ◽
Vol 08
(04)
◽
pp. 773-781
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2015 ◽
Vol 51
(1)
◽
pp. 213-219
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2011 ◽
Vol 79
(5)
◽
pp. 1499-1504
◽
Keyword(s):
2019 ◽
Vol 892
◽
pp. 185-192
2019 ◽
Keyword(s):