title: De-Pake-ing transform analysis of fully deuterated malonic acid.
abstract: The analysis of deuterium wideline NMR spectra has been an essential step in characterizing the dynamics of molecules in the solid-state. Although clearly important, the identification of quadrupolar coupling constants (QCCs) from the powder patterns is often complicated by poor sensitivity and/or spectral overlap. Previously, others have demonstrated the utility of "de-Pake-ing", a mathematical transform that yields the QCCs in a straightforward manner for symmetric (eta=0) sites. In this short paper, we describe our analysis of a powder sample of perdeutero-malonic acid, a molecule with two distinct deuteron environments and asymmetries. The methylene sites are immediately amenable to the standard de-Pake-ing transform analysis due to their low asymmetry. However, the de-Pake-ing methodology for the acid deuterons, for which the asymmetry deviates significantly from zero, requires more analysis to extract their QCCs. The impact of this work on the future application of de-Pake-ing to a wider range of samples is also discussed.
authors.affiliation: Department of Chemistry, University of Hawaii, Honolulu, HI 96822, USA. douglase@hawaii.edu
authors.forename: Douglas W
authors.initials: DW
authors.lastname: Elliott
authors.forename: Walter P
authors.initials: WP
authors.lastname: Niemczura
authors.forename: Kristin K
authors.initials: KK
authors.lastname: Kumashiro
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D003903:Deuterium; D005583:Fourier Analysis; D016018:Least-Squares Analysis; D009682:Magnetic Resonance Spectroscopy; D008314:Malonates / Q000032:analysis* / Q000737:chemistry; D008958:Models, Molecular; D017711:Nonlinear Dynamics; D011208:Powders
chemical_list: D008314:Malonates; D011208:Powders; C030290:malonic acid; D003903:Deuterium