Abstract
The performance of the DFT functionals B3LYP, B3PW91 and PBE1PBE in conjunction with selected basis sets for the prediction of 15N and 13C nuclear shieldings for small nitrogen-containing molecules is assessed. For molecules containing only singly bonded nitrogen and carbon atoms, the PBE1PBE/6-311+G(2df,p) level of theory is shown to provide reliable 15N and 13C nuclear shieldings. For the triply bonded nitrogen-containing molecules N 2, CH 3CN and HCN, all three levels of theory are much less satisfactory.
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