Analysis of Dipolar-Coupling-Mediated Coherence Transfer in a Homonuclear Two Spin-[formula omitted] Solid-State System

Abstract

Homonuclear dipolar-mediated coherence transfer (DCT), a through-space transfer of magnetization between like spins, can yield otherwise difficult-to-obtain structural information for macromolecules by measuring the internuclear distances between two sites of interest. The behavior of a spin-12 system under DCT is analyzed in detail by computing the time development of the density matrix using the product operator formalism. The effect of coherence transfer (CT) via the homonuclear isotropic scalar coupling on DCT is examined. Analytical and computational results that yield useful information on the frequencies, first-maxima, and first-zero of CT for a uniaxially oriented or a single-crystal solid-state system are presented. The results predict that the evolution of the spin angular momentum operators under the homonuclear dipolar coupling Hamiltonian leads to “cylindrical mixing” unlike “isotropic mixing” due to the strong scalar coupling Hamiltonian. These results will find relevance in both the design of RF pulse sequences for the structural studies of uniaxially oriented biological solids and the interpretation of solution NMR results from proteins embedded in partially oriented bicelles.