An Electronic Structure Study of the Conversion from 1,2-Diphenylacetylene to (E)-1,2-Diphenylethene Using a Bidentate Ru(II)−NC Catalyst,European Journal of Inorganic Chemistry

当前位置： X-MOL 学术 › Eur. J. Inorg. Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

An Electronic Structure Study of the Conversion from 1,2-Diphenylacetylene to (E)-1,2-Diphenylethene Using a Bidentate Ru(II)−NC Catalyst
European Journal of Inorganic Chemistry ( IF 2.2 ) Pub Date : 2022-10-03 , DOI: 10.1002/ejic.202200525
Jeyson Esquivel Curichimba ₁ , Roberto Luiz Andrade Haiduke ₂

Affiliation

Electronic structure calculations confirm the mechanism proposal previously presented by experimentalists for the semi-reduction of 1,2-diphenylacetylene to (E)-1,2-diphenylethylene catalyzed by the {(C₅H₄N)(C₆H₄)}RuCl(CO)(PPh₃)₂ complex (Organometallics, 2020, 39, 862), although a few additional elementary reactions are required. Posterior electron density analyses support the hydride moiety in Ru−H bonds, which seems to destabilize the opposite-side Ru−C bond with the bidentate ligand.

中文翻译：

使用双齿 Ru(II)−NC 催化剂从 1,2-二苯乙炔转化为 (E)-1,2-二苯乙烯的电子结构研究

电子结构计算证实了实验者先前提出的由 {(C 5 H 4 _N ) ₍ C ₆ H ₄ )}催化 1,2-二苯基乙炔半还原为 (E)-1,2-二苯基乙烯的机理建议RuCl(CO)(PPh ₃ ) ₂络合物（Organometallics , 2020 , 39 , 862），尽管还需要一些额外的基本反应。后电子密度分析支持 Ru-H 键中的氢化物部分，这似乎使与双齿配体的对侧 Ru-C 键不稳定。

更新日期：2022-10-03

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南