A mechanism for the addition of ethylene to nickel bis-dithiolene

被引：12

作者：

Shibl, Mohamed F. ^{[1
]}

Dang, Li ^{[2
]}

Raju, Rajesh K. ^{[1
]}

Hall, Michael B. ^{[2
]}

Brothers, Edward N. ^{[1
]}

机构：

[1] Texas A&M Univ Qatar, Dept Chem, Doha, Qatar

[2] Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2013年 / 113卷 / 11期

关键词：

nickel bis-dithiolene complex; density functional theory; ethylene purification; COMPLEXES; OLEFINS; CYCLOADDITION; DERIVATIVES; SEPARATION; PRODUCT;

D O I：

10.1002/qua.24370

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：

Density functional theory calculations predict a new lower energy route for the formation of the desired interligand addition product from the reaction between ethylene and nickel bis(dithiolene). The new route involves the initial binding of ethylene along the nickelsulfur bond. The barrier heights for adding ethylene along this bond for the neutral and anionic nickel complexes are compared to each other as well as to a previously published previous mechanism. Selected structural parameters of the studied species have been analyzed to highlight the structural change on specific reactions. It was found that the ethylene/nickel bis-dithiolene reaction occurs preferably via the nickelsulfur bond of the neutral species, forming a complex which then rearranges to a desired interligand adduct via a low barrier. (c) 2012 Wiley Periodicals, Inc.

引用

页码：1621 / 1625

页数：5

共 20 条

[1]

Blytas G.C., 1992, Separation and Purification Technology, P19

[2] Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections [J].