The chemical bonding and spectral assignments of rhodium(III)‐catalyzed closo‐dodecaborate complexes: Ab initio study |
| |
Authors: | Xiaojun Li Xiaohui Yang Hongjiang Ren Ping Sun Zhenhua Fang |
| |
Institution: | The Key Laboratory for Surface Engineering and Remanufacturing in Shaanxi Province, School of Chemical Engineering, Xi'an University, Xi'an, Shaanxi, People's Republic of China |
| |
Abstract: | The chemical bonding and spectral assignments of rhodium(III)‐catalyzed closo‐dodecaborate (RhCD) complex are systematically studied using the density functional theory calculations. It is found that the calculated main bond lengths of framework are in good agreement with experimental X‐ray observation, and the pronounced hybridization of B‐2p and Rh‐4d states is responsible for the structural stability, reflected by the large dissociation energy and HOMO–LUMO energy gap. The AdNDP chemical bonding analysis indicates that the RhCD complex can be stabilized by two H‐bridged 3c‐2e σ‐bonds (B‐H‐Rh triangles). Additionally, the theoretical calculations reproduce well the main experimental IR spectrum, and the characteristic peaks are properly assigned. These results will be helpful for further insight into the unique electronic structure of the species, and provide valuable references for potential applications in novel materials. |
| |
Keywords: | boron clusters chemical bonding dodecaborates spectral assignments stability |
|
|