Fragment charge difference method for estimating donor-acceptor electronic coupling: Application to DNA π-stacks

Alexander A. Voityuk; Notker Rösch

doi:10.1063/1.1502255

Fragment charge difference method for estimating donor-acceptor electronic coupling: Application to DNA π-stacks

Alexander A. Voityuk, Notker Rösch

Associate Professorship of Theoretical Chemistry (2008 — 2024)

Technical University of Munich

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

314 Scopus citations

Abstract

A simple and efficient scheme, the fragment charge difference (FCD) method, for estimating the electronic coupling matrix elements in charge transfer systems was established. The method and its simplified variant at the Hartree-Fock level were applied to several DNA related systems to estimate the electronic coupling in π-stacks of Watson-Crick pair dimers and trimers. The results were compared to those obtained with the generalized Mulliken-Hush procedure (GMH). It was found that both methods, GMH and FCD, effectively treat simultaneously several donor-acceptor sites in DNA fragments where two-state models fail.

Original language	English
Pages (from-to)	5607-5616
Number of pages	10
Journal	Journal of Chemical Physics
Volume	117
Issue number	12
DOIs	https://doi.org/10.1063/1.1502255
State	Published - 22 Sep 2002

Access to Document

10.1063/1.1502255

Cite this

@article{7ab09c6041054b57be96ef1cb04ae03c,

title = "Fragment charge difference method for estimating donor-acceptor electronic coupling: Application to DNA π-stacks",

abstract = "A simple and efficient scheme, the fragment charge difference (FCD) method, for estimating the electronic coupling matrix elements in charge transfer systems was established. The method and its simplified variant at the Hartree-Fock level were applied to several DNA related systems to estimate the electronic coupling in π-stacks of Watson-Crick pair dimers and trimers. The results were compared to those obtained with the generalized Mulliken-Hush procedure (GMH). It was found that both methods, GMH and FCD, effectively treat simultaneously several donor-acceptor sites in DNA fragments where two-state models fail.",

author = "Voityuk, {Alexander A.} and Notker R{\"o}sch",

year = "2002",

month = sep,

day = "22",

doi = "10.1063/1.1502255",

language = "English",

volume = "117",

pages = "5607--5616",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "12",

}

TY - JOUR

T1 - Fragment charge difference method for estimating donor-acceptor electronic coupling

T2 - Application to DNA π-stacks

AU - Voityuk, Alexander A.

AU - Rösch, Notker

PY - 2002/9/22

Y1 - 2002/9/22

N2 - A simple and efficient scheme, the fragment charge difference (FCD) method, for estimating the electronic coupling matrix elements in charge transfer systems was established. The method and its simplified variant at the Hartree-Fock level were applied to several DNA related systems to estimate the electronic coupling in π-stacks of Watson-Crick pair dimers and trimers. The results were compared to those obtained with the generalized Mulliken-Hush procedure (GMH). It was found that both methods, GMH and FCD, effectively treat simultaneously several donor-acceptor sites in DNA fragments where two-state models fail.

AB - A simple and efficient scheme, the fragment charge difference (FCD) method, for estimating the electronic coupling matrix elements in charge transfer systems was established. The method and its simplified variant at the Hartree-Fock level were applied to several DNA related systems to estimate the electronic coupling in π-stacks of Watson-Crick pair dimers and trimers. The results were compared to those obtained with the generalized Mulliken-Hush procedure (GMH). It was found that both methods, GMH and FCD, effectively treat simultaneously several donor-acceptor sites in DNA fragments where two-state models fail.

UR - http://www.scopus.com/inward/record.url?scp=0037159077&partnerID=8YFLogxK

U2 - 10.1063/1.1502255

DO - 10.1063/1.1502255

M3 - Article

AN - SCOPUS:0037159077

SN - 0021-9606

VL - 117

SP - 5607

EP - 5616

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

ER -

Fragment charge difference method for estimating donor-acceptor electronic coupling: Application to DNA π-stacks

Abstract

Access to Document

Other files and links

Fingerprint

Cite this