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J Phys Chem B. 2006 Oct 26;110(42):21010-3.

Electronic coupling mediated by stacked [Thymine-Hg-Thymine] base pairs.

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  • 1Instituci├│ Catalana de Recerca i Estudis Avan├žats, Institute of Computational Chemistry, Universitat de Girona, 17071 Girona, Spain. alexander.voityuk@icrea.es

Abstract

Very recently it has been shown that stable metal-mediated base pairs [Thymine-Hg-Thymine] can form in DNA. To estimate the effect of such pairs on the efficiency of charge transfer through DNA, we carry out quantum mechanical calculations of double-stranded pi-stacks GXG, GXXG, and GXXXG, where X = [Thymine-Hg-Thymine] and stacks GT(n)G of canonical base pairs. The charge-transfer efficiency in short duplexes GXG and GTG is found to be similar. However, the donor-acceptor coupling in GXXG and GXXXG is stronger by a factor of 2.5-3.0 than that in GT(n)G (n = 2 and 3), respectively. It is shown that the valence orbitals of Hg atoms do not essentially participate in mediating the electronic coupling for hole transfer; however, they may play an important role in excess electron transfer.

PMID:
17048919
[PubMed - indexed for MEDLINE]
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