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Mapping of Charge Delocalization Domain in Fluctuating DNA

preprint
submitted on 04.08.2020 and posted on 07.08.2020 by Zhongwei Li, Keli Han

In this manuscript, we presented a theoretical method which allows one to gain the snapshot of the transient charge delocalization structure of the fluctuating DNA. It avoided the subjective observation on the graphical representations of charge density or molecular orbital. Instead, it is formulaic and programmable. By virtue of it, we built a model for the concept of the so-called delocalized domain, which has been proposed by different experimental scientists so as to interpret the confusing non-monotonic distance dependence of DNA-mediated charge transfer events. We reproduced the non-monotonicity in terms of the delocalized domain and revealed its origin.

Importantly, the model is not complicated at all. One who has basic quantum chemistry knowledge could understand it without difficulty. This makes it easy to be applied on other π-stack systems besides DNA

Funding

National Natural Science Foundation of China (Grant No. 21703234)

History

Email Address of Submitting Author

lizw@dicp.ac.cn

Institution

Dalian Institute of Chemical Physics

Country

China

ORCID For Submitting Author

0000-0002-1932-131X

Declaration of Conflict of Interest

no conflict of interest

Version Notes

20200612version

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