title: Electronic promotion effect of double proton transfer on conduction of DNA through improvement of transverse electronic communication of base pairs.
abstract: The effect of double proton transfer (DPT) on charge migration of DNA was investigated by the nonequilibrium Green's function method combined with density functional theory. The results revealed that DPT not only lowers ionization potentials, but also improves the delocalization of the localized π-orbitals at each base moiety through adjusting energy levels and spatial distributions of their molecular orbitals. Furthermore, DPT leads to both the strengthening of the second-order interactions of the Watson-Crick H-bond zones, and the promotion of the charge transfer transitions between two pairing bases in the UV absorption spectra. Electronic transport calculations indicated that DPT can improve the charge migration along the DNA duplex for specific sequences through enhancing transverse base-to-base electronic communication. This work will provide a new insight into the understanding of DNA charge conduction which can be electronically promoted or regulated by DPT.
authors: The Center for Modeling & Simulation Chemistry, Institute of Theoretical Chemistry, Shandong University, Jinan 250100, People's Republic of China.
authors: Haiying
authors: H
authors: Liu
authors: Genqin
authors: G
authors: Li
authors: Laibin
authors: L
authors: Zhang
authors: Jilai
authors: J
authors: Li
authors: Meishan
authors: M
authors: Wang
authors: Yuxiang
authors: Y
authors: Bu
mesh_terms: D020029:Base Pairing; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D004579:Electron Transport; D008958:Models, Molecular; D011522:Protons; D011789:Quantum Theory
chemical_list: D011522:Protons; D004247:DNA