DFT Study on the Electronic and Structural Properties of ReO5-/0 Clusters

被引：0

作者：

陈文杰 ^{[1
,2
]}

刘文彬 ^{[1
,2
]}

章晓斌 ^{[1
,2
]}

章永凡 ^{[1
,2
]}

黄昕 ^{[1
,2
]}

机构：

[1] Department of Chemistry, Fuzhou University

[2] State Key Laboratory of Structural Chemistry

来源：

结构化学 | 2012年 / 31卷 / 09期

基金：

中国国家自然科学基金;

关键词：

density functional theory (DFT); Re7+ peroxo complexes; alkene epoxidation;

D O I：

暂无

中图分类号：

O641.1 [化学键理论];

学科分类号：

摘要：

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.

引用

页码：1357 / 1364

页数：8

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