Bonding in the ground state and excited states of copper-alkene complexes |
| |
| Affiliation: | 1. Key Laboratory of Clusters Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China;2. Beijing National Laboratory for Molecular Sciences, Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;3. Department of Chemistry, Tsinghua University, Beijing 100084, China |
| |
| Abstract: | The ground state and 1B2 excited state of Cu(C2H4)+ and of CuX(C2H4) (X F, Cl) have been investigated by the Hartree-Fock-Slater (HFS) method. The main metal-ligand interactions in the ground state are ethene π → Cu 4s donation and Cu 3dπ → ethene π* backdonation, which have comparable contributions to the metal-ligand bond strength. The excitation of CuX(C2H4) does not involve an alkene π → metal charge transfer (LMCT), but instead is metal 3d → alkene π* charge transfer (MLCT) in character. The implications for the photochemistry of olefin-copper(I) complexes are discussed. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
