Predicting 9Be Nuclear Magnetic Resonance Chemical Shielding Tensors Utilizing Density Functional Theory

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• 作者：Paul G. Plieger ; Kevin D. John ; Timothy S. Keizer ; T. Mark McCleskey ; Anthony K. Burrell ; and Richard L. Martin
• 刊名：Journal of the American Chemical Society
• 出版年：2004
• 出版时间：November 10, 2004
• 年：2004
• 卷：126
• 期：44
• 页码：14651 - 14658
• 全文大小：130K
• 年卷期：v.126,no.44(November 10, 2004)
• ISSN：1520-5126

文摘

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 excellentagreement 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 characterizedcomplexes for which no measured ⁹Be NMR spectrum exists, and to investigate a literature complex withan unusual ⁹Be NMR chemical shift. A new standard for beryllium NMR in nonaqueous solvents has beensuggested.