The influence of the structure of the radical cation dimer pair of aromatic molecules on the principal values of a g-tensor

DFT predictions

Alexander Petrenko, Kevin Redding, Lowell D. Kispert

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The density functional theory calculations were carried out to determine the influence of the structure of the radical cation dimer pair of model aromatic molecules on the principal values of a g-tensor. The calculated results for different model structures of (naphthalene)2 and (p-dimethylenebenzene)2 and individual model naphthalene and p-dimethylenebenzene molecules were analyzed by comparing results of calculations for different models. This comparison predicts an analogous effect for g-tensor principal values of P700+ special dimer pair radical cation in core Photosystem I and for g-tensor principal values of the P700T special dimer pair triplet radical in core Photosystem I. The change in the g-tensor principal values in stacked structures of p-terphenyl cation radical was deduced from an extended model stacked multimer structure.

Original languageEnglish (US)
Pages (from-to)327-331
Number of pages5
JournalChemical Physics Letters
Volume406
Issue number4-6
DOIs
StatePublished - May 2 2005
Externally publishedYes

Fingerprint

Discrete Fourier transforms
Dimers
Tensors
Cations
dimers
tensors
Photosystem I Protein Complex
cations
Molecules
predictions
molecules
naphthalene
Model structures
terphenyls
Density functional theory
density functional theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

The influence of the structure of the radical cation dimer pair of aromatic molecules on the principal values of a g-tensor : DFT predictions. / Petrenko, Alexander; Redding, Kevin; Kispert, Lowell D.

In: Chemical Physics Letters, Vol. 406, No. 4-6, 02.05.2005, p. 327-331.

Research output: Contribution to journalArticle

@article{ee0c056be8e74faf99051e413fe4396d,
title = "The influence of the structure of the radical cation dimer pair of aromatic molecules on the principal values of a g-tensor: DFT predictions",
abstract = "The density functional theory calculations were carried out to determine the influence of the structure of the radical cation dimer pair of model aromatic molecules on the principal values of a g-tensor. The calculated results for different model structures of (naphthalene)2 and (p-dimethylenebenzene)2 and individual model naphthalene and p-dimethylenebenzene molecules were analyzed by comparing results of calculations for different models. This comparison predicts an analogous effect for g-tensor principal values of P700+ special dimer pair radical cation in core Photosystem I and for g-tensor principal values of the P700T special dimer pair triplet radical in core Photosystem I. The change in the g-tensor principal values in stacked structures of p-terphenyl cation radical was deduced from an extended model stacked multimer structure.",
author = "Alexander Petrenko and Kevin Redding and Kispert, {Lowell D.}",
year = "2005",
month = "5",
day = "2",
doi = "10.1016/j.cplett.2005.03.012",
language = "English (US)",
volume = "406",
pages = "327--331",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "4-6",

}

TY - JOUR

T1 - The influence of the structure of the radical cation dimer pair of aromatic molecules on the principal values of a g-tensor

T2 - DFT predictions

AU - Petrenko, Alexander

AU - Redding, Kevin

AU - Kispert, Lowell D.

PY - 2005/5/2

Y1 - 2005/5/2

N2 - The density functional theory calculations were carried out to determine the influence of the structure of the radical cation dimer pair of model aromatic molecules on the principal values of a g-tensor. The calculated results for different model structures of (naphthalene)2 and (p-dimethylenebenzene)2 and individual model naphthalene and p-dimethylenebenzene molecules were analyzed by comparing results of calculations for different models. This comparison predicts an analogous effect for g-tensor principal values of P700+ special dimer pair radical cation in core Photosystem I and for g-tensor principal values of the P700T special dimer pair triplet radical in core Photosystem I. The change in the g-tensor principal values in stacked structures of p-terphenyl cation radical was deduced from an extended model stacked multimer structure.

AB - The density functional theory calculations were carried out to determine the influence of the structure of the radical cation dimer pair of model aromatic molecules on the principal values of a g-tensor. The calculated results for different model structures of (naphthalene)2 and (p-dimethylenebenzene)2 and individual model naphthalene and p-dimethylenebenzene molecules were analyzed by comparing results of calculations for different models. This comparison predicts an analogous effect for g-tensor principal values of P700+ special dimer pair radical cation in core Photosystem I and for g-tensor principal values of the P700T special dimer pair triplet radical in core Photosystem I. The change in the g-tensor principal values in stacked structures of p-terphenyl cation radical was deduced from an extended model stacked multimer structure.

UR - http://www.scopus.com/inward/record.url?scp=16644379724&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=16644379724&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.03.012

DO - 10.1016/j.cplett.2005.03.012

M3 - Article

VL - 406

SP - 327

EP - 331

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -