The study on gas phase dehydrogenation reactions of transition metal cation and ethylene

被引：1

作者：

Li, Wei ^{[1
,3
]}

Ding, Ning ^{[1
,3
]}

Ding, Xunlei ^{[1
,3
,4
,5
]}

Wu, Xiaonan ^{[2
,6
]}

机构：

[1] North China Elect Power Univ, Dept Math & Phys, Huilongguan, Beijing, Peoples R China

[2] Fudan Univ, Dept Chem, Shanghai, Peoples R China

[3] North China Elect Power Univ, Inst Clusters & Low Dimens Nanomat, Beijing, Peoples R China

[4] North China Elect Power Univ, Dept Math & Phys, Beinong Rd 2, Huilongguan 102206, Beijing, Peoples R China

[5] North China Elect Power Univ, Inst Clusters & Low Dimens Nanomat, Beijing 102206, Peoples R China

[6] Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China

来源：

MOLECULAR PHYSICS | 2023年 / 121卷 / 04期

基金：

中国国家自然科学基金; 北京市自然科学基金;

关键词：

Mass spectrometry; theoretical calculation; dehydrogenation reaction; activation ability; ROOM-TEMPERATURE KINETICS; CHEMICAL VALENCE; ACTIVATION; ATOMS; BOND; METHANE; PERIODICITIES; STATE; COMPLEXES; CHEMISTRY;

D O I：

10.1080/00268976.2023.2179349

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The reactivity of M+ (M = Os, Ir, Pt, Au) and ethylene is comparatively studied by the techniques of mass spectrometry in conjunction with theoretical calculations. Studies have shown that Os+, Ir+ and Pt+ can activate C-H bonds in ethylene to form OsC2H2+, IrC2H2+ and PtC2H2+ through dehydrogenation reaction, while Au+ cannot, which can be explained by the second HAT step. This is affected by the number of empty valence orbital of metals. In addition, for the activation capacity of Os+, Ir+, Pt+, the analysis of the free energy of rate-limiting step indicates the activation capacity is Os+ > Ir+ > Pt (+ ). At the same time, the Os-C and C-C bonds of the first intermediate MC2H4+ are analysed, which shows that the stronger the interaction between M and the ligand C2H4 is, the shorter the C-C bond length in the ligand is, and the stronger the activation ability of the metal M may be.

引用

页数：10

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