Amino Imidazoline-2-imine-Chelated Triel Carbenoids as Ligands for Ruthenium Complexes: DFT Studies on Their Activity as Potential Olefin Metathesis Catalysts

IF 2.5 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR
Tymoteusz Basak*,  and , Bartosz Trzaskowski*, 
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引用次数: 0

Abstract

We used a computational density functional theory approach to study second-generation Hoveyda–Grubbs-type complexes bearing Tl/Ga/In(AmIm) ligands, focusing on their application as olefin metathesis catalysts. Of these three, the organothallium compound was assessed as the most potent candidate for an efficient catalyst, exhibiting low free energy barriers (14.51 kcal/mol for the rate-determining step of the simplest metathesis process), which suggested its activity, even at low temperatures. This species may potentially catalyze not only the formation of simple olefins but also more sterically hindered ones, including the synthesis of demanding tetra-substituted alkenes.

Abstract Image

作为钌配合物配体的氨基咪唑-2-亚胺螯合三醇类碳化合物:作为潜在烯烃复分解催化剂活性的DFT研究
我们使用计算密度泛函理论方法研究了含Tl/Ga/In(AmIm)配体的第二代hoveyda - grubb型配合物,重点研究了它们作为烯烃复分解催化剂的应用。在这三种催化剂中,有机铊化合物被评估为最有效的催化剂候选物,表现出较低的自由能垒(最简单的复分解过程的速率决定步骤为14.51千卡/摩尔),这表明它即使在低温下也具有活性。该物种不仅可以催化简单烯烃的形成,还可以催化更多空间阻碍烯烃的形成,包括合成要求高的四取代烯烃。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Organometallics
Organometallics 化学-无机化学与核化学
CiteScore
5.60
自引率
7.10%
发文量
382
审稿时长
1.7 months
期刊介绍: Organometallics is the flagship journal of organometallic chemistry and records progress in one of the most active fields of science, bridging organic and inorganic chemistry. The journal publishes Articles, Communications, Reviews, and Tutorials (instructional overviews) that depict research on the synthesis, structure, bonding, chemical reactivity, and reaction mechanisms for a variety of applications, including catalyst design and catalytic processes; main-group, transition-metal, and lanthanide and actinide metal chemistry; synthetic aspects of polymer science and materials science; and bioorganometallic chemistry.
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