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Low‐Coordinated Titanium(III) Alkyl—Molecular and Surface—Complexes: Detailed Structure from Advanced EPR Spectroscopy
Author(s) -
Allouche Florian,
Klose Daniel,
Gordon Christopher P.,
Ashuiev Anton,
Wörle Michael,
Kalendra Vidmantas,
Mougel Victor,
Copéret Christophe,
Jeschke Gunnar
Publication year - 2018
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201806497
Subject(s) - electron paramagnetic resonance , hyperfine structure , chemistry , coordination sphere , spectroscopy , titanium , alkyl , crystallography , hyperfine coupling , catalysis , paramagnetism , nuclear magnetic resonance spectroscopy , crystal structure , nuclear magnetic resonance , stereochemistry , organic chemistry , atomic physics , physics , condensed matter physics , quantum mechanics
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 13 C‐labeled ethylene provides information about the coupling with a proton in the first coordination sphere of Ti III as well as significant 13 C hyperfine coupling and thereby allows structural assignment of the surface species.