Electronic coupling between Watson-Crick pairs for hole transfer and transport in desoxyribonucleic acid

Alexander A. Voityuk; Joshua Jortner; M. Bixon; Notker Rösch

doi:10.1063/1.1352035

Electronic coupling between Watson-Crick pairs for hole transfer and transport in desoxyribonucleic acid

Alexander A. Voityuk, Joshua Jortner, M. Bixon, Notker Rösch

Associate Professorship of Theoretical Chemistry (2008 — 2024)

Research output: Contribution to journal › Article › peer-review

229 Scopus citations

Abstract

Electronic coupling matrix elements for hole transfer in DNA were estimated on the basis of self-consistent field (HF/6-31G*) calculations for all intrastrand and interstrand nucleobases pairs for the two nucleobases within the Watson-Crick pairs (CG) and (AT), for all dimer duplexes, and for the trimer duplexes GAG and GTG. The obtained electronic coupling matrix elements were analyzed in terms of direct and superexchange interactions between individual necleobases. The resulting data establish a semiquantitative scheme for hole transfer and transport in DNA.

Original language	English
Pages (from-to)	5614-5620
Number of pages	7
Journal	Journal of Chemical Physics
Volume	114
Issue number	13
DOIs	https://doi.org/10.1063/1.1352035
State	Published - 1 Apr 2001

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abstract = "Electronic coupling matrix elements for hole transfer in DNA were estimated on the basis of self-consistent field (HF/6-31G*) calculations for all intrastrand and interstrand nucleobases pairs for the two nucleobases within the Watson-Crick pairs (CG) and (AT), for all dimer duplexes, and for the trimer duplexes GAG and GTG. The obtained electronic coupling matrix elements were analyzed in terms of direct and superexchange interactions between individual necleobases. The resulting data establish a semiquantitative scheme for hole transfer and transport in DNA.",

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AU - Jortner, Joshua

AU - Bixon, M.

AU - Rösch, Notker

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AB - Electronic coupling matrix elements for hole transfer in DNA were estimated on the basis of self-consistent field (HF/6-31G*) calculations for all intrastrand and interstrand nucleobases pairs for the two nucleobases within the Watson-Crick pairs (CG) and (AT), for all dimer duplexes, and for the trimer duplexes GAG and GTG. The obtained electronic coupling matrix elements were analyzed in terms of direct and superexchange interactions between individual necleobases. The resulting data establish a semiquantitative scheme for hole transfer and transport in DNA.

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Electronic coupling between Watson-Crick pairs for hole transfer and transport in desoxyribonucleic acid

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