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.

N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.

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.

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U2 - 10.1016/j.cplett.2005.03.012

DO - 10.1016/j.cplett.2005.03.012

M3 - Article

AN - SCOPUS:16644379724

VL - 406

SP - 327

EP - 331

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -