|
|||||
|
|
High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study |
|
| Authors: | Congzhi Wang Xiuhui Zhang Yang Bai Fengxin Gao Qianshu Li |
| Affiliation: | 1. Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry, Beijing Institute of Technology, Beijing, 100081, People’s Republic of China 2. Nuclear 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, 100049, People’s Republic of China 3. Institute of Chemical Physics, Beijing Institute of Technology, Beijing, 100081, People’s Republic of China 4. MOE Key Laboratory of Theoretical Chemistry of Environment, Center for Computational Quantum Chemistry, South China Normal University, Guangzhou, 510006, People’s Republic of China |
| Abstract: | Theoretical studies on the cyclopentadienyliron chlorides Cp2Fe2Cl n (n?=?6???1) with iron in the formal oxidation states from +1 to +4 indicate that all the high-spin species are predicted to be the lowest energy structures and they are paramagnetic complexes with magnetic moments between 2.8μ B and 5.9μ B. The mixed oxidation state derivatives with odd number of chloride atoms have larger magnetic moments than other species. In addition to Cp2Fe2Cl, which has the largest magnetic moment, these high-spin species have terminal Cp rings and bridging Cl atoms up to a maximum of two bridges. The Cp2Fe2Cl4, Cp2Fe2Cl3 and Cp2Fe2Cl2 derivatives are predicted to be thermodynamically stable molecules with respect to exothermic reactions for the loss of one Cl atom from Cp2Fe2Cl n . Moreover, the lowest energy Cp2Fe2Cl n (n?=?3, 4) derivatives can be derived by the oxidative addition reactions of Cp2Fe2Cl n?2 + Cl2 → Cp2Fe2Cl n . Molecular structures for Cp2Fe2Cln (n?=?6-1) |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ | |