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• W2040302010 abstract "Electron hole transfer mediated by short DNA fragments containing the Watson−Crick pairs (AT) and (GC) and their 7-deaza purine counterparts (zAT) and (zGC) has been modeled. On the basis of quantum-chemical results for the energetics of hole transfer and the electronic coupling of π stacks, the effective electronic coupling of hole donor and acceptor connected via short bridges has been estimated using an approximate Green function approach. The distance decay parameters βel of the rate constant derived from the effective coupling has been determined at βel = 0.79 Å-1 for (T)n and (A)n bridges, while βel = 0.68 Å-1 resulted for (AT)n/2 π stacks. We also considered the effects of bridging bases B on the hole transfer mediated by the duplexes TTBTT which recently have been studied experimentally. Incorporation of zG into π stacks suppresses the hole transfer. If one replaces adenine by 7-deazaadenine in TAT and TTATT, then the effective coupling increases by a factor of 2.3. A much more pronounced effect, namely, an increase by a factor of ∼70, was found for the substitution AzAA → AAA. A comparison of the effective couplings of donors and acceptors mediated by π stacks TBT and ABA (B = A, zA, G, T, C) shows that the effects of B strongly depends on the neighboring nucleobases." @default.
• W2040302010 created "2016-06-24" @default.
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• W2040302010 date "2002-02-16" @default.
• W2040302010 modified "2023-10-14" @default.
• W2040302010 title "Quantum Chemical Modeling of Electron Hole Transfer through <i>π</i> Stacks of Normal and Modified Pairs of Nucleobases" @default.
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• W2040302010 doi "https://doi.org/10.1021/jp013417f" @default.
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