Theoretical studies on the high-spin binuclear cyclopentadienyliron derivatives Cp<sub>2</sub>Fe<sub>2</sub>(CN)<i><sub>n</sub></i> (Cp = η<sup>5</sup>-C<sub>5</sub>H<sub>5</sub>; <i>n</i> = 6, 5, 4, 3, 2, 1)
- Hongxia Zhao (537248)
- Congzhi Wang (537249)
- Xiuhui Zhang (537250)
- Na Wang (193263)
- Yang Bai (198601)
- Shumin Shi (537251)
- Qianshu Li (537252)
Publication date
May 2014
DOIAbstract
<div><p>Theoretical studies on the cyclopentadienyliron derivatives Cp<sub>2</sub>Fe<sub>2</sub>(CN)<i><sub>n</sub></i> (Cp = η<sup>5</sup>-C<sub>5</sub>H<sub>5</sub>; <i>n</i> = 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. Cp<sub>2</sub>Fe<sub>2</sub>(CN)<sub>3</sub> and Cp<sub>2</sub>Fe<sub>2</sub>(CN)<sub>2</sub> appear to be relatively stable with respect to dissociation of a cyanide ligand, while the binuclear derivatives Cp<sub>2</sub>Fe<sub>2</sub>(CN)<i><sub>n</sub></i> (<i>n</i> = 6, 5, 4, 3) are all more stable than the mononuclear fragments.</p></div
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