Role of molecular distortions in the spin-orbit coupling between the singlet and triplet states of the 4π electron systems C4H4, C5H5+, and C3H3-

Yoshihito Shiota; M. Kondo; Kazunari Yoshizawa

doi:10.1063/1.1412250

Role of molecular distortions in the spin-orbit coupling between the singlet and triplet states of the 4π electron systems C₄H₄, C₅H₅⁺, and C₃H₃^-

Yoshihito Shiota, M. Kondo, Kazunari Yoshizawa

Department of Fundamental Organic Chemistry

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

23 Citations (Scopus)

Abstract

The SOC between the single and triplet states of cyclobutadiene, cyclopentadienyl cation, and cyclopropenyl anion was studied as a function of certain molecular distortions. Based on the SOC and the distortion energy, it was concluded that the order of the transition probability should lie in the order cyclopropenyl anion>cyclobutadiene>cyclopentadienyl cation.

Original language	English
Pages (from-to)	9243-9254
Number of pages	12
Journal	Journal of Chemical Physics
Volume	115
Issue number	20
DOIs	https://doi.org/10.1063/1.1412250
Publication status	Published - Nov 22 2001

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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abstract = "The SOC between the single and triplet states of cyclobutadiene, cyclopentadienyl cation, and cyclopropenyl anion was studied as a function of certain molecular distortions. Based on the SOC and the distortion energy, it was concluded that the order of the transition probability should lie in the order cyclopropenyl anion>cyclobutadiene>cyclopentadienyl cation.",

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AU - Kondo, M.

AU - Yoshizawa, Kazunari

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Y1 - 2001/11/22

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AB - The SOC between the single and triplet states of cyclobutadiene, cyclopentadienyl cation, and cyclopropenyl anion was studied as a function of certain molecular distortions. Based on the SOC and the distortion energy, it was concluded that the order of the transition probability should lie in the order cyclopropenyl anion>cyclobutadiene>cyclopentadienyl cation.

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Role of molecular distortions in the spin-orbit coupling between the singlet and triplet states of the 4π electron systems C₄H₄, C₅H₅⁺, and C₃H₃^-

Abstract

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