✦ LIBER ✦
Statistical analysis of 13C and 15N NMR chemical shifts from GIAO/B3LYP/6-311 + + G** calculated absolute shieldings
✍ Scribed by Fernando Blanco; Ibon Alkorta; José Elguero
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 185 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.2053
No coin nor oath required. For personal study only.
✦ Synopsis
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 δ and σ for these nuclei based on 461 points (^13^C) and 70(72) points (^15^N). Copyright © 2007 John Wiley & Sons, Ltd.