Mag. Res. Chem. 45, 797-800 (2007)

DOI: 10.1002/mrc.2053

Statistical analysis of 13C and 15N NMR chemical shifts from GIAO/B3LYP/6-311++G** calculated absolute shieldings

The 13C and 15N absolute shieldings of 28 compounds have been calculated at the GIAO/B3LYP/6-311 + + G** level to complete a collection of data already published. This has allowed us to devise new equations relating δ and σ for these nuclei based on 461 points (13C) and 70(72) points (15N).