Tuning of proton transfer in DNA base pairs through substituent driven Intra-molecular charge transfer for molecular electronics

Abstract The control of single molecular processes through electron transport is a scientific challenge to assemble molecular electronic devices. Especially, in nano-bioelectronics, development of DNA based devices such as memories, molecular switches and logical elements are the focused areas. In the present work we have studied control of proton transfer through electronic charge transport in DNA base pairs by using DFT calculation at B3LYP/6-31G(d,p) level of theory. A variety of functional donor (D) substituents (O- and NH2) and acceptor (A) substituent CN are chosen to build D-spacer-A moiety to analyze the proton transfer process. It is shown that with the help of the charge transfer through DNA base pair by the substituents one can alter the intra-molecular proton transfer process. The proton transfer process is further analyzed by molecular electrostatic potential (MESP) topography. We hope that this study will help for further development of DNA based nanoelectronics.