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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 112, 2014 - Issue 5-6: Proceedings of Molecular Quantum Mechanics 2013
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Invited Article

Theoretical studies on the high-spin binuclear cyclopentadienyliron derivatives Cp2Fe2(CN)n (Cp = η5-C5H5; n = 6, 5, 4, 3, 2, 1)

Hongxia ZhaoKey Laboratory of Cluster Science, Ministry of Education of China, Department of Chemistry, Beijing Institute of Technology, Beijing, P. R. China
,
Congzhi WangNuclear Energy Nano-Chemistry Group, Key Laboratory of Nuclear Analytical Techniques and Key Laboratory For Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, P. R. China
,
Xiuhui ZhangKey Laboratory of Cluster Science, Ministry of Education of China, Department of Chemistry, Beijing Institute of Technology, Beijing, P. R. ChinaCorrespondence[email protected] [email protected]
,
Na WangDepartment of Medical Chemistry, Hebei Medical University, Shijiazhuang, China
,
Yang BaiKey Laboratory of Cluster Science, Ministry of Education of China, Department of Chemistry, Beijing Institute of Technology, Beijing, P. R. China
,
Shumin ShiSchool of Computer Science & Technology, Beijing Institute of Technology, Beijing, P. R. ChinaCorrespondence[email protected] [email protected]
&
Qianshu LiCenter for Computational Quantum Chemistry, School of Chemistry and Environment, South China Normal University, Guangzhou, P. R. China
 show all
Pages 740-750 | Received 31 Aug 2013, Accepted 16 Oct 2013, Published online: 15 Nov 2013
 
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Abstract

Theoretical studies on the cyclopentadienyliron derivatives Cp2Fe2(CN)n (Cp = η5-C5H5; n = 6, 5, 4, 3, 2, 1) indicate that high-spin species with terminal Cp rings and bridging cyanide ligands up to a maximum of two bridges are predicted to be the lowest energy structures, which are paramagnetic complexes. Cp2Fe2(CN)3 and Cp2Fe2(CN)2 appear to be relatively stable with respect to dissociation of a cyanide ligand, while the binuclear derivatives Cp2Fe2(CN)n (n = 6, 5, 4, 3) are all more stable than the mononuclear fragments.

Acknowledgements

The authors are indebted to Chinese National Natural Science Foundation (20903010, 21243008, 21373025 and 61201352), Beijing Municipal Natural Science Foundation (2132035), Opening Project of State Key Laboratory of Explosion Science of Technology (Beijing Institute of Technology) (2DkT10-01a and ZDKT12-03) Excellent Young Scholars Research Fund of Beijing Institute of Technology, and National Basic Research Program of China (973 Program) (No. 2013CB329606) for support of this research.

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