Strong coupling of the single excitations in the Q-like bands of phenylene-linked free-base and zinc bacteriochlorin dimers: A time-dependent density functional theory study

Yoichi Yamaguchi, Shiyoshi Yokoyama, Shinro Mashiko

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

The Q-like bands of two structural isomers of the phenylene-linked free-base (FBBC) and zinc bacteriochlorin (ZnBC) dimers were investigated using time-dependent density-functional theory. The singlet excitation energies and oscillator strengths for the low-lying excited states were calculated for reference monomers. The 1,3 and 1,4 -phenylene linked dimers possessed monomer-like Q-bands comprising of charge transfer excitations from the FBBC ring to the ZnBC ring.

Original languageEnglish
Pages (from-to)6541-6548
Number of pages8
JournalJournal of Chemical Physics
Volume116
Issue number15
DOIs
Publication statusPublished - Apr 15 2002
Externally publishedYes

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Dimers
Density functional theory
Zinc
zinc
Monomers
dimers
density functional theory
Excitation energy
monomers
Excited states
Isomers
excitation
Charge transfer
rings
oscillator strengths
isomers
charge transfer
bacteriochlorin
energy

All Science Journal Classification (ASJC) codes

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

Cite this

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abstract = "The Q-like bands of two structural isomers of the phenylene-linked free-base (FBBC) and zinc bacteriochlorin (ZnBC) dimers were investigated using time-dependent density-functional theory. The singlet excitation energies and oscillator strengths for the low-lying excited states were calculated for reference monomers. The 1,3 and 1,4 -phenylene linked dimers possessed monomer-like Q-bands comprising of charge transfer excitations from the FBBC ring to the ZnBC ring.",
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T2 - A time-dependent density functional theory study

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AU - Yokoyama, Shiyoshi

AU - Mashiko, Shinro

PY - 2002/4/15

Y1 - 2002/4/15

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AB - The Q-like bands of two structural isomers of the phenylene-linked free-base (FBBC) and zinc bacteriochlorin (ZnBC) dimers were investigated using time-dependent density-functional theory. The singlet excitation energies and oscillator strengths for the low-lying excited states were calculated for reference monomers. The 1,3 and 1,4 -phenylene linked dimers possessed monomer-like Q-bands comprising of charge transfer excitations from the FBBC ring to the ZnBC ring.

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