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

Fernando Blanco; Ibon Alkorta; José Elguero

doi:10.1002/mrc.2053

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

Magn Reson Chem. 2007 Sep;45(9):797-800. doi: 10.1002/mrc.2053.

Authors

Fernando Blanco¹, Ibon Alkorta, José Elguero

Affiliation

¹ Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain.

PMID: 17661432
DOI: 10.1002/mrc.2053

Abstract

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).

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Algorithms
Carbon Isotopes
Magnetic Resonance Spectroscopy / statistics & numerical data*
Nitrogen Isotopes
Reproducibility of Results

Substances

Carbon Isotopes
Nitrogen Isotopes