Structural Characterization of MAO and Related Aluminum Complexes. 1. Solid-State 27 Al NMR with Comparison to EFG Tensors from ab Initio Molecular Orbital Calculations

Journal Article · Wed Nov 07 00:00:00 EST 2001 · Journal of the American Chemical Society

OSTI ID:15007929

Bryant, Pamela L; Harwell, Chris; Mrse, Anthony A; Emery, Earl F; Gan, Zhedong; Caldwell, Tod; Reyes, Arneil P; Kuhns, Philip; Hoyt, David W; Simeral, Larry S; Hall, Randall W; Butler, Leslie G

Aminato and propanolato aluminum clusters with 3-, 4-, and 6-coordinate aluminum sites are studied with three 27Al NMR techniques optimized for large 27Al Quadrupole coupling constants: field-swept, frequency-stepped, and high-field MAS NMR. The 27Al quadrupole coupling constants and asymmetry parameters of molecular species, both experimental and derived from ab initio molecular orbital calculations, are correlated with structure.

• Research Organization: Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 15007929
• Report Number(s): PNNL-SA-33924; 1445; 1880; 1515; KP1301030; TRN: US200423%%140
• Journal Information: Journal of the American Chemical Society, Vol. 123, Issue 12009-12017; Other Information: PBD: 7 Nov 2001
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALUMINIUM COMPLEXES
STRUCTURAL CHEMICAL ANALYSIS
NUCLEAR MAGNETIC RESONANCE
ALUMINIUM 27
ASYMMETRY
COUPLING CONSTANTS
QUADRUPOLES
MOLECULAR ORBITAL METHOD
ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY
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