### 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 language | English (US) |
---|---|

Pages (from-to) | 327-331 |

Number of pages | 5 |

Journal | Chemical Physics Letters |

Volume | 406 |

Issue number | 4-6 |

DOIs | |

State | Published - May 2 2005 |

Externally published | Yes |

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### ASJC Scopus subject areas

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

### Cite this

*Chemical Physics Letters*,

*406*(4-6), 327-331. https://doi.org/10.1016/j.cplett.2005.03.012

**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.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 406, no. 4-6, pp. 327-331. https://doi.org/10.1016/j.cplett.2005.03.012

}

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 -