CP/MAS of quadrupolar S = 3/2 nuclei.
The spin dynamics of Hartmann-Hahn cross-polarization from I = 1/2 to quadrupolar S = 3/2 nuclei is investigated. A density-matrix model applicable to cases where the quadrupole frequency vQ is much larger than the rf amplitude v1S of the S spins, predicts the time development of the spin state of an isolated I, S spin pair in static situations and in three distinct cases of magic-angle-spinning speed vR. These cases are characterized as slow, intermediate, and fast, depending on the magnitude of the parameter alpha = v1S2/vQvR relative to the intermediate value of 0.4. The model predictions are supported by numerical simulations. The polarization transfer from I to S is efficient in the limits of slow and fast sample spinning. When alpha << 1, the Hartmann-Hahn condition is shifted over once or twice vR. When the spinning rate is intermediate, poor spin-locking of the quadrupolar spins prevents the accumulation of a cross-polarization signal and, in addition, depletes the spin-locked I magnetization. Experimental CP/MAS data obtained in NaOH show that the concepts developed for isolated spin pairs are also applicable to cross-polarization in a strongly coupled multi-spin system.
Du Pont Central Research and Development, Experimental Station, Wilmington, DE 19880-0356.
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D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D015394:Molecular Structure; D012964:Sodium / Q000737:chemistry; D013816:Thermodynamics
D006859:Hydrogen; D012964:Sodium