Effect on frontier molecular orbitals of substituents in 5-position of uracil base pairs in vacuum and water

ÜNGÖRDÜ A., TEZER N.

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, cilt.16, sa.7, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 7
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1142/s0219633617500663
  • Dergi Adı: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: Metal-DNA base pairs, conductivity, nanowires, DFT calculations, 5-substituted uracil, EFFECTIVE CORE POTENTIALS, DIVALENT METAL-IONS, DNA DUPLEXES, ELECTRONIC-PROPERTIES, HG-II, NANOWIRES, THYMINE, WIRE, NANOCRYSTALS, CONDUCTANCE
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

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 6311++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.