A theoretical study of spin-orbit coupling in an Fe(II) spin-crossover complex. Mechanism of the LIESST effect

Masakazu Kondo; Kazunari Yoshizawa

doi:10.1016/S0009-2614(03)00431-7

A theoretical study of spin-orbit coupling in an Fe(II) spin-crossover complex. Mechanism of the LIESST effect

Masakazu Kondo, Kazunari Yoshizawa

Department of Fundamental Organic Chemistry

Research output: Contribution to journal › Article

17 Citations (Scopus)

Abstract

Spin-orbit coupling (SOC) in an Fe(II) spin-crossover system, [Fe(2-pic)₃]Cl₂·EtOH, where 2-pic denotes 2-picolylamine, is studied to understand the mechanism of light-induced excited spin state trapping (LIESST). The effects of SOC between the ¹T₁(¹T₂, ⁵E) states and the ³T₂ state are larger than those between the ¹T₁(¹T₂, ⁵E) states and the ³T₁ state. This suggests that the ³T₂ state can play a significant role in the LIESST and reverse-LIESST effects.

Original language	English
Pages (from-to)	519-523
Number of pages	5
Journal	Chemical Physics Letters
Volume	372
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(03)00431-7
Publication status	Published - Apr 29 2003

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics

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10.1016/S0009-2614(03)00431-7

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Kondo, M., & Yoshizawa, K. (2003). A theoretical study of spin-orbit coupling in an Fe(II) spin-crossover complex. Mechanism of the LIESST effect. Chemical Physics Letters, 372(3-4), 519-523. https://doi.org/10.1016/S0009-2614(03)00431-7

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abstract = "Spin-orbit coupling (SOC) in an Fe(II) spin-crossover system, [Fe(2-pic)3]Cl2·EtOH, where 2-pic denotes 2-picolylamine, is studied to understand the mechanism of light-induced excited spin state trapping (LIESST). The effects of SOC between the 1T1(1T2, 5E) states and the 3T2 state are larger than those between the 1T1(1T2, 5E) states and the 3T1 state. This suggests that the 3T2 state can play a significant role in the LIESST and reverse-LIESST effects.",

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AB - Spin-orbit coupling (SOC) in an Fe(II) spin-crossover system, [Fe(2-pic)3]Cl2·EtOH, where 2-pic denotes 2-picolylamine, is studied to understand the mechanism of light-induced excited spin state trapping (LIESST). The effects of SOC between the 1T1(1T2, 5E) states and the 3T2 state are larger than those between the 1T1(1T2, 5E) states and the 3T1 state. This suggests that the 3T2 state can play a significant role in the LIESST and reverse-LIESST effects.

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