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Perferryl Fe-v-Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States?
Chen, Hui1,2,3; Lai, Wenzhen1,2; Yao, Jiannian3; Shaik, Sason1,2
2011-10-01
Source PublicationJOURNAL OF CHEMICAL THEORY AND COMPUTATION
ISSN1549-9618
Volume7Issue:10Pages:3049-3053
AbstractNonheme perferryl Fe-v=O species are studied herein by means of coupled cluster (CCSD(T)) calculations with a complete basis set limit estimate and density functional B3LYP computations. It is shown that the high-spin/low-spin (HS/LS) energy order in these Fe-v=O species is highly dependent on the electronic nature of the ligand sphere and the geometric position of ligands relative to the Fe-v=O moiety. When only sigma-donor amines ligate Fe-v=O, the LS state is slightly lower than the HS states. However, when a strong pi-donor ligand such as hydroxyl is cis to Fe-v=O, the HS state becomes highly favored. And on the contrary, if the pi-donor ligand is trans to Fe-v=O, the LS state is predicted here to be highly favored. This last type of perferryl complex has not yet been made by experimental means. Generally, our findings are consistent with the available experimental data.(4a,6,7) Some implications of these findings on the behavior of experimental systems are discussed.
DOI10.1021/ct200614g
Indexed BySCI
Language英语
WOS IDWOS:000295655000005
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:23[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/73154
Collection中国科学院化学研究所
Corresponding AuthorChen, Hui
Affiliation1.Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel
2.Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum Chem, IL-91904 Jerusalem, Israel
3.Chinese Acad Sci, Inst Chem, CAS Key Lab Photochem, BNLMS, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Chen, Hui,Lai, Wenzhen,Yao, Jiannian,et al. Perferryl Fe-v-Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States?[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2011,7(10):3049-3053.
APA Chen, Hui,Lai, Wenzhen,Yao, Jiannian,&Shaik, Sason.(2011).Perferryl Fe-v-Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States?.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,7(10),3049-3053.
MLA Chen, Hui,et al."Perferryl Fe-v-Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States?".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 7.10(2011):3049-3053.
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