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 Scopus citations

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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