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Deuterium quadrupole coupling constants and asymmetry parameters in metal hydrides: calculations of model systems representing three modes of metal-hydrogen bonding

Journal Article · · Inorg. Chem.; (United States)
DOI:https://doi.org/10.1021/ic00265a016· OSTI ID:5916921
; ;
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.
Research Organization:
Louisiana State Univ., Baton Rouge
OSTI ID:
5916921
Journal Information:
Inorg. Chem.; (United States), Journal Name: Inorg. Chem.; (United States) Vol. 26:18; ISSN INOCA
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
400202* -- Isotope Effects
Isotope Exchange
& Isotope Separation
ALKALI METAL COMPOUNDS
CESIUM COMPOUNDS
CESIUM HYDRIDES
CHEMICAL BONDS
COUPLING CONSTANTS
DATA
DEUTERIUM
ELECTRIC FIELDS
EXPERIMENTAL DATA
HYDRIDES
HYDROGEN COMPOUNDS
HYDROGEN ISOTOPES
INFORMATION
ISOTOPES
LIGHT NUCLEI
LITHIUM COMPOUNDS
LITHIUM HYDRIDES
NUCLEI
NUMERICAL DATA
ODD-ODD NUCLEI
POTASSIUM COMPOUNDS
POTASSIUM HYDRIDES
RUBIDIUM COMPOUNDS
RUBIDIUM HYDRIDES
SODIUM COMPOUNDS
SODIUM HYDRIDES
STABLE ISOTOPES