title: Theoretical study of two-dimensional COSY experiments for S = 7/2 spins: application to (59)Co in the tetrahedral cluster HFeCo(3)(CO)(11)PPh(2)H.
abstract: The first investigation and analysis of (59)Co 2D NMR homonuclear chemical shift correlation spectra are reported for the tetrahedral mixed-metal cluster HFeCo(3)(CO)(11)PPh(2)H. For this cluster in solution, the (59)Co 2D COSY and DQF COSY NMR spectra prove the existence of a scalar coupling between (59)Co nuclei. In order to obtain a value of this coupling, the 2D COSY and DQF COSY NMR spectra for a three-spin 7/2 AX(2) system have been simulated by numerical density matrix calculations. The comparison between experimental and theoretical 2D NMR spectra gives a spin-coupling constant |(1)J((59)Co - (59)Co)| = (115 +/- 20) Hz for this cluster. Experimental measurements of T(1) and of the line widths for cobalt 59 as well as theoretical (59)Co 1D NMR spectra are reported and support our findings.
authors.affiliation: UMR 50 CNRS-Bruker-Université Louis Pasteur, Institut de Chimie, BP 296, Strasbourg Cédex, 67008, France.
authors.forename: P
authors.initials: P
authors.lastname: Kempgens
authors.forename: J
authors.initials: J
authors.lastname: Raya
authors.forename: K
authors.initials: K
authors.lastname: Elbayed
authors.forename: P
authors.initials: P
authors.lastname: Granger
authors.forename: J
authors.initials: J
authors.lastname: Rosé
authors.forename: P
authors.initials: P
authors.lastname: Braunstein
mesh_terms: D003036:Cobalt Isotopes; D003198:Computer Simulation; D006801:Humans; D009682:Magnetic Resonance Spectroscopy / Q000379:methods
chemical_list: D003036:Cobalt Isotopes