Low‐Coordinated Titanium(III) Alkyl—Molecular and Surface—Complexes: Detailed Structure from Advanced EPR Spectroscopy,Angewandte Chemie International Edition

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Low‐Coordinated Titanium(III) Alkyl—Molecular and Surface—Complexes: Detailed Structure from Advanced EPR Spectroscopy
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2018-07-18 , DOI: 10.1002/anie.201806497
Florian Allouche ₁ , Daniel Klose ₁ , Christopher P. Gordon ₁ , Anton Ashuiev ₁ , Michael Wörle ₁ , Vidmantas Kalendra _{1,

2,

3} , Victor Mougel _{1,

4} , Christophe Copéret ₁ , Gunnar Jeschke ₁

Affiliation

The structure of paramagnetic surface species is notoriously difficult to determine. For Ti^III centers related to Ziegler–Natta catalysis, we demonstrate here that detailed structural information can be obtained by advanced EPR spectroscopy and DFT computations, benchmarked on molecular analogs. The hyperfine sublevel correlation (HYSCORE) spectra obtained after reaction with ¹³C‐labeled ethylene provides information about the coupling with a proton in the first coordination sphere of Ti^III as well as significant ¹³C hyperfine coupling and thereby allows structural assignment of the surface species.

中文翻译：

低配位钛（III）烷基-分子和表面复合物：高级EPR光谱的详细结构

众所周知，顺磁性表面物质的结构很难确定。对于与齐格勒-纳塔催化有关的Ti ^III中心，我们在这里证明可以通过先进的EPR光谱学和DFT计算（以分子类似物为基准）获得详细的结构信息。与¹³ C标记的乙烯反应后获得的超细亚水平相关（HYSCORE）光谱提供了有关与Ti ^III的第一个配位球中的质子偶联以及显着的¹³ C超细偶联的信息，从而允许对表面物质进行结构分配。

更新日期：2018-07-18

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