共 77 条
On the Role of the Metal-to-Ligand Charge Transfer States in the Light-Induced Spin Crossover in FeII(bpy)3
被引:44
作者:

De Graaf, Coen
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机构:
Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Tarragona 43007, Spain
ICREA, Barcelona 08010, Spain Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Tarragona 43007, Spain

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机构:
[1] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Tarragona 43007, Spain
[2] ICREA, Barcelona 08010, Spain
[3] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain
[4] Univ Barcelona, Inst Quim Teor & Computac, E-08028 Barcelona, Spain
关键词:
LIESST;
ab initio;
spin crossover;
caspt2;
2ND-ORDER PERTURBATION-THEORY;
DENSITY-FUNCTIONAL THEORY;
AB-INITIO;
EXCITED-STATE;
STRUCTURAL DIFFERENCES;
COORDINATION-COMPOUNDS;
AQUEOUS-SOLUTION;
ENERGY;
DYNAMICS;
COMPLEX;
D O I:
10.1002/qua.22991
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
The light-induced spin crossover in Fe(II)complexes is studied with complete active space second-order perturbation theory. The potential energy surfaces of the low-spin and high-spin states are determined as function of the Fe ligand distance interpolating between the high-spin and low-spin equilibrium geometries. In addition, we calculate the relative energies of the lowest excited Fe-3d(6) states along this coordinate. To address the mechanism of spin crossover, the metal-to-ligand charge transfer states with singlet, triplet, and quintet spin coupling were also treated. The curves of the singlet and triplet MLCT states nearly coincide, but the quintet MLCT curve is higher in energy and the equilibrium distance displaced to larger distances. The possible deactivation mechanisms of the (MLCT)-M-1 state are discussed considering the relative energies and spin-orbit coupling matrix elements of the relevant electronic states. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3385-3393, 2011
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页码:3385 / 3393
页数:9
相关论文
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