Abstract
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)/sup +/, (Na-H/sub 2/)/sup +/, and (Rb-H/sub 2/)/sup +/. 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-H/sub 2/)/sup +/ 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. 30 references, 4 figures, 2 tables.
Published Version
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