TY - JOUR
T1 - A theoretical study of spin-orbit coupling in an Fe(II) spin-crossover complex. Mechanism of the LIESST effect
AU - Kondo, Masakazu
AU - Yoshizawa, Kazunari
N1 - Funding Information:
K.Y. acknowledges Grants-in-aid for Scientific Research from the Ministry of Culture, Sports, Science and Technology of Japan, Japan Society for the Promotion of Science. A part of this work is supported by Kyushu University P & P ‘Green Chemistry’ and the Takeda Science Foundation. M.K. thanks Japan Society for the Promotion of Science for a graduate fellowship. Computations were in part carried out at the Computer Center of the Institute for Molecular Science.
Copyright:
Copyright 2004 Elsevier Science B.V., Amsterdam. All rights reserved.
PY - 2003/4/29
Y1 - 2003/4/29
N2 - 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.
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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U2 - 10.1016/S0009-2614(03)00431-7
DO - 10.1016/S0009-2614(03)00431-7
M3 - Article
AN - SCOPUS:0037472130
VL - 372
SP - 519
EP - 523
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-4
ER -