Deuterium Quadrupole Coupling Constants and Asymmetry Parameters in Metal Hydrides: Calculations of Model Systems Representing Three Modes of Metal-Hydrogen Bonding

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The electric field gradient at the hydrogen atom site has been calculated in three model systems: M-H (M =Li, Na, K, Rb, and Cs), [Na-H-Na]+, [Na-H2]+, and [Rb-H2]+. The effect of metal hydride geometry on the deuterium quadrupole coupling constant was examined with an extended basis set by using restricted Hartree-Fock methods. For the terminal M-H bonds (M = K, Rb, and Cs), the deuterium quadrupole coupling constant is about 20 kHz. Formation of a bridging metal-hydrogen bond reduces the value of the quadrupole coupling constant; nonlinearity reduces the quadrupole coupling constant further. For the [M-H2]+system, the value of the deuterium quadrupole coupling constant is strongly affected by H-H bonding. These results can be used in the assignment and interpretation of solid-state deuterium NMR spectra of metal-hydrogen bonds in organometallic complexes. © 1987, American Chemical Society. All rights reserved.

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Inorganic Chemistry

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