NDLI: A Study of Transition-Metal Organometallic Complexes Combining $^{35}Cl$ Solid-State NMR Spectroscopy and $^{35}Cl NQR$ Spectroscopy and First-Principles DFT Calculations

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A Study of Transition-Metal Organometallic Complexes Combining $^{35}Cl$ Solid-State NMR Spectroscopy and $^{35}Cl NQR$ Spectroscopy and First-Principles DFT Calculations

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Taoufik, Mostafa Oudatchin, Konstantin Trébosc, Julien O'keefe, Christopher A. Johnston, Karen E. Amoureux, Jean-paul Gauvin, Régis M. Delevoye, Laurent Popoff, Nicolas Schurko, Robert W.
Description	Author Affiliation: Johnston KE ( Department of Chemistry and Biochemistry, University of Windsor, Windsor, Ontario, N9B 3P4 (Canada).)
Abstract	A series of transition-metal organometallic complexes with commonly occurring metalchlorine bonding motifs were characterized using $^{35}Cl$ solid-state NMR (SSNMR) spectroscopy, $^{35}Cl$ nuclear quadrupole resonance (NQR) spectroscopy, and first-principles density functional theory (DFT) calculations of NMR interaction tensors. Static $^{35}Cl$ ultra-wideline NMR spectra were acquired in a piecewise manner at standard (9.4 T) and high (21.1 T) magnetic field strengths using the WURST-QCPMG pulse sequence. The $^{35}Cl$ electric field gradient (EFG) and chemical shielding (CS) tensor parameters were readily extracted from analytical simulations of the spectra; in particular, the quadrupolar parameters are shown to be very sensitive to structural differences, and can easily differentiate between chlorine atoms in bridging and terminal bonding environments. $^{35}Cl NQR$ spectra were acquired for many of the complexes, which aided in resolving structurally similar, yet crystallographically distinct and magnetically inequivalent chlorine sites, and with the interpretation and assignment of $^{35}Cl SSNMR$ spectra. $^{35}Cl EFG$ tensors obtained from first-principles DFT calculations are consistently in good agreement with experiment, highlighting the importance of using a combined approach of theoretical and experimental methods for structural characterization. Finally, a preliminary example of a $^{35}Cl SSNMR$ spectrum of a transition-metal species $(TiCl_{4})$ diluted and supported on non-porous silica is presented. The combination of $^{35}Cl SSNMR$ and $^{35}Cl NQR$ spectroscopy and DFT calculations is shown to be a promising and simple methodology for the characterization of all manner of chlorine-containing transition-metal complexes, in pure, impure bulk and supported forms.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	37
Volume Number	19
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2013-09-09
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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