Predicting 9Be Nuclear Magnetic Resonance Chemical Shielding Tensors Utilizing Density Functional Theory
- 15 October 2004
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 126 (44) , 14651-14658
Abstract
The structures of a series of beryllium containing complexes have been optimized at the B3LYP/6-31G(d) level and their 9Be magnetic shielding values have been determined using B3LYP/6-311G+g(2d,p) and the gauge-including atomic orbital (GIAO) method. The calculated chemical shifts are in excellent agreement with experimental values. The performance of a variety of NMR methods (SGO, IGAIM, CSGT) were also examined but were found to be inferior to the GIAO method at the chosen level of theory employed. The theoretical method has been utilized to predict the beryllium chemical shifts of structurally characterized complexes for which no measured 9Be NMR spectrum exists, and to investigate a literature complex with an unusual 9Be NMR chemical shift. A new standard for beryllium NMR in nonaqueous solvents has been suggested.Keywords
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