Search

Abstract: We present a new program for the exact simulation of solid-state NMR spectra of quadrupolar nuclei in stationary powdered samples which employs diagonalization of the combined Zeeman-quadrupolar Hamiltonian. The program, which we call QUEST (QUadrupolar Exact SofTware), can simulate NMR spectra over the full regime of Larmor and quadrupolar frequency ratios, which encompasses scenarios ranging from high-field NMR to nuclear quadrupole resonance (NQR, where the Larmor frequency is zero) and does not make use of approximations when treating the quadrupolar interaction. With the use of the fast powder averaging scheme of Alderman, Solum, and Grant , exact NMR spectral simulations are only marginally slower than the second-order perturbation theory counterpart. The program, which uses a graphical user interface, also incorporates chemical shift anisotropy and non-coincident chemical shift and quadrupolar tensor frames. The program is validated against newly-acquired experimental data through several examples including: the low-field 79/81Br NMR spectra of CaBr2, the 14N overtone NMR spectrum of glycine, the 187Re NQR spectra of Re2(CO)10, and lastly the 127I overtone NQR spectrum of SrI2, which, to the best of our knowledge, represents the first direct acquisition of an overtone NQR spectrum for a powdered sample. [Copyright &y& Elsevier]