Protonating metal-metal bonds: Changing the metal-metal interaction from bonding, to nonbonding, and to antibonding

被引：0

作者：

Yang, Xin ^{[1
]}

Chin, Robert M. ^{[2
]}

Hall, Michael B. ^{[3
]}

机构：

[1] High-Performance Research Computing Facility, Texas A&M University, College Station,TX,77843, United States

[2] Department of Chemistry and Biochemistry, University of Northern Iowa, Cedar Falls,IA,50614-0423, United States

[3] Department of Chemistry, Texas A&M University, College Station,TX,77843, United States

来源：

Polyhedron | 2022年 / 212卷

基金：

美国国家科学基金会;

关键词：

Binary alloys - Chemical bonds - Density functional theory - Electronic structure - Molecular orbitals - Molecules - Protonation - Quantum theory;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Density functional theory (DFT) has been used to determine the geometric and electronic structure of the series [cis-{(η5-C5H3)2(CMe2)2}-Ru2(CO)4(μ-H)n]n+ (n = 0, 1, 2) and their di-tert-butyl-bipyridine (bipy) analogs ((CO)2 = bipy). The results have been analyzed by using natural bond orbitals (NBO) and quantum theory of atoms in molecules (QTAIM). This series provide a thorough description of the changes in the bonding that occur as the Ru-Ru bond in the n = 0 complexes is first protonated to form the 18-electron hydrogen bridged complexes, which each has a 3-center/2-electron Ru-H-Ru bond but not a direct Ru-Ru bond, and then protonated again to form dibridged complexes, which have two 3-center/2-electron Ru-H-Ru bonds and even without a direct Ru-Ru bond have an electron count of 19 electrons, which is compensated by having one more antibonding than bonding Ru-Ru molecular orbitals. © 2021 Elsevier Ltd

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