Predicting 9Be nuclear magnetic resonance chemical shielding tensors utilizing density functional theory

Paul G Plieger; Kevin D John; Timothy S Keizer; T Mark McCleskey; Anthony K Burrell; Richard L Martin

doi:10.1021/ja046712x

Predicting 9Be nuclear magnetic resonance chemical shielding tensors utilizing density functional theory

J Am Chem Soc. 2004 Nov 10;126(44):14651-8. doi: 10.1021/ja046712x.

Authors

Paul G Plieger¹, Kevin D John, Timothy S Keizer, T Mark McCleskey, Anthony K Burrell, Richard L Martin

Affiliation

¹ Chemistry Division, MS J582, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

PMID: 15521785
DOI: 10.1021/ja046712x

Abstract

The structures of a series of beryllium containing complexes have been optimized at the B3LYP/6-31G(d) level and their (9)Be 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 (9)Be NMR spectrum exists, and to investigate a literature complex with an unusual (9)Be NMR chemical shift. A new standard for beryllium NMR in nonaqueous solvents has been suggested.