Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

H. Nakai; Y. Yamauchi; A. Nakata; T. Baba; H. Takahashi

doi:10.1063/1.1592792

Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

H. Nakai^*, Y. Yamauchi, A. Nakata, T. Baba, H. Takahashi

^*Corresponding author for this work

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

Abstract

Ab initio molecular dynamics (AIMD) simulations of psoralen, 5-MOP, and 8-MOP in the T₁ state were carried out. A remarkable difference was found in the AIMD simulation of 8-MOP. By comparing with the results of psoralen and 5-MOP, the geometrical relaxation of 8-MOP in the T₁ state leads to a crossing between the S₀ and T₁ states. The reactivity of 8-MOP in the T₁ state was also shown to be different from other species.

Original language	English
Pages (from-to)	4223-4228
Number of pages	6
Journal	Journal of Chemical Physics
Volume	119
Issue number	8
DOIs	https://doi.org/10.1063/1.1592792
Publication status	Published - 2003 Aug 22

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1592792

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abstract = "Ab initio molecular dynamics (AIMD) simulations of psoralen, 5-MOP, and 8-MOP in the T1 state were carried out. A remarkable difference was found in the AIMD simulation of 8-MOP. By comparing with the results of psoralen and 5-MOP, the geometrical relaxation of 8-MOP in the T1 state leads to a crossing between the S0 and T1 states. The reactivity of 8-MOP in the T1 state was also shown to be different from other species.",

author = "H. Nakai and Y. Yamauchi and A. Nakata and T. Baba and H. Takahashi",

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T1 - Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

AU - Nakai, H.

AU - Yamauchi, Y.

AU - Nakata, A.

AU - Baba, T.

AU - Takahashi, H.

PY - 2003/8/22

Y1 - 2003/8/22

N2 - Ab initio molecular dynamics (AIMD) simulations of psoralen, 5-MOP, and 8-MOP in the T1 state were carried out. A remarkable difference was found in the AIMD simulation of 8-MOP. By comparing with the results of psoralen and 5-MOP, the geometrical relaxation of 8-MOP in the T1 state leads to a crossing between the S0 and T1 states. The reactivity of 8-MOP in the T1 state was also shown to be different from other species.

AB - Ab initio molecular dynamics (AIMD) simulations of psoralen, 5-MOP, and 8-MOP in the T1 state were carried out. A remarkable difference was found in the AIMD simulation of 8-MOP. By comparing with the results of psoralen and 5-MOP, the geometrical relaxation of 8-MOP in the T1 state leads to a crossing between the S0 and T1 states. The reactivity of 8-MOP in the T1 state was also shown to be different from other species.

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JF - Journal of Chemical Physics

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Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

Abstract

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