November 7, 2001
Journal Article

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

Abstract

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.

Revised: July 1, 2004 | Published: November 7, 2001

Citation

Bryant P.L., C. Harwell, A.A. Mrse, E.F. Emery, Z. Gan, T. Caldwell, and A.P. Reyes, et al. 2001. 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 of the American Chemical Society 123. PNNL-SA-33924.