Statistical analysis of (13)C and (15)N NMR chemical shifts from GIAO/B3LYP/6-311 + + G** calculated absolute shieldings.
The (13)C and (15)N 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 delta and sigma for these nuclei based on 461 points ((13)C) and 70(72) points ((15)N).
Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain.
Fernando
F
Blanco
Ibon
I
Alkorta
José
J
Elguero
D000465:Algorithms; D002247:Carbon Isotopes; D009682:Magnetic Resonance Spectroscopy / Q000706:statistics & numerical data*; D009587:Nitrogen Isotopes; D015203:Reproducibility of Results
D002247:Carbon Isotopes; D009587:Nitrogen Isotopes