Density functional calculations (B3LYP) with 6-311++G** basis set on -NO2 substituted neutral and cationic adenine-thymine (AT) base pairs suggest a substantially lower activation energy value relative to unsubstituted AT and GC (guanine-cytosine) base pairs for charge transfer (CT) reaction.   The CT rate for substituted AT base pair is around 12 and 24 times greater than those of unsubstituted AT and GC base pairs respectively, suggesting the NO2 substituted AT base pairs to be a strong candidate for a high conducting molecular wire.

Possible high conducting molecular wire from chemically modified adenine-thymine base pairs

247th National Meeting (2014)

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