DFT study on metal-mediated uracil base pair complexes

ÜNGÖRDÜ A., TEZER N.

JOURNAL OF SAUDI CHEMICAL SOCIETY, cilt.21, sa.7, ss.837-844, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 21 Sayı: 7
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1016/j.jscs.2017.04.003
  • Dergi Adı: JOURNAL OF SAUDI CHEMICAL SOCIETY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.837-844
  • Anahtar Kelimeler: Electrical conductivity, Metal-DNA, Uracil, Nanowires, DFT, EFFECTIVE CORE POTENTIALS, HIGHLY CONDUCTIVE NANOWIRES, DNA-CATION INTERACTIONS, GAUSSIAN-BASIS SETS, AB-INITIO, MOLECULAR CALCULATIONS, ELECTRON-TRANSFER, HG-II, CYTOSINE, GUANINE
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

The most stable of metal-mediated uracil base pair complexes were determined. Method was used density functional theory, B3LYP. The calculations of systems containing C, H, N, O were described by 6-311++G(d,p) and cc-PVTZ basis sets and LANL2DZ and SDD basis sets was used for transition metals. Then Egap values of complexes were calculated and the electrical conductivity of the complexes for single nanowires was studied by band theory. Metal-mediated uracil base pair complexes which will be used as conductive wires in nanotechnology were predicted. In nanoworld, this study is expected to show a way for practical applications. (C) 2017 King Saud University. Production and hosting by Elsevier B.V.