DFT Study on the Electronic and Structural Properties of ReO5-/0 Clusters |
| |
Authors: | CHEN Wen-Jie LIU Wen-Bin ZHANG Xiao-Bin ZHANG Yong-Fan HUANG Xin |
| |
Institution: | Department of Chemistry, Fuzhou University, Fuzhou 350108, China,and State Key Laboratory of Structural Chemistry, Fuzhou 350002, China |
| |
Abstract: | The electronic and structural properties of ReO5 and ReO5 clusters are investigated using density functional theory (DFT) calculations. The lowest energy structures for both the anionic and neutral clusters are determined, and the corresponding photoelectron spectrum is simulated. Our results show that ReO5 can be described as an unusual peroxo molecule, Re(O)3(η2-O2) , while ReO5 is found to be exhibiting the O2 o radical character. Molecular orbital analyses and spin density analyses are performed to elucidate the chemical bonding and the electronic and structural properties in these two rhenium oxide clusters. |
| |
Keywords: | density functional theory (DFT) Re7+ peroxo complexes alkene epoxidation |
本文献已被 CNKI 维普 万方数据 等数据库收录! |
|