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H Quadrupole Coupling Constants

A correlation between the 2H quadrupole coupling constant e2qQ/h and O-H stretching frequency v0h (with e2qQ/h proportional to v0h2) was reported by [Pg.14]

Blinc and Hadzi [64]. In contrast, however the following linear relationship has been reported [65] for water in solid hydrates  [Pg.15]

Attempts were also made to correlate the magnitudes of 2H quadrupole coupling constants to hydrogen bond lengths [66-68]. Initially, a (rH...0) 3 dependence of e2qQlh was suggested [67] and an empirical relationship of the form [Pg.15]

In addition, quadrupolar asymmetry parameters (q) were also correlated quantitatively with hydrogen bond geometries [71]. [Pg.15]

Correlations between 2H quadrupole interaction parameters and hydrogen bond geometry have also been considered for situations other than 0-H---0 hydrogen bonds. For example, solid state 2H NMR spectra of 2H labelled amino acids, peptides and polypeptides were measured over a wide temperature range [74]. From spectral simulations based on dynamic 2H NMR theory, parameters such as the 2H quadrupolar coupling constant and asymmetry parameter were determined, and relationships between these NMR parameters and the hydrogen [Pg.15]


Yi and Ys - gyromagnetic ratio of spin 1 and spin S nuclear spin, rJS = intemuclear distance, tr= rotational correlation time, x< = reorientation correlation time, xj = angular momentum correlation time, Cs = concentration of spin S, Cq = e2qzzQ/h = quadrupole coupling constant, qzz = the electric field gradient, Q = nuclear electric quadrupole moment in 10 24 cm2, Ceff = effective spin-rotational coupling constant, a = closest distance of appropriate of spin 1 and spin S, D = (DA+DB)/2 = mutual translational self diffusion coefficient of the molecules containing I and S, Ij = moment of inertia of the molecule, Ao = a// - ol-... [Pg.138]


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