Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3646308
Keywords
-
Funding
- NSFC [20633060, 20973101]
- NCET
- Foundation of State Key Laboratory of Theoretical and Computational Chemistry, Jilin University
Ask authors/readers for more resources
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 pi-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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3646308]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available