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

2007/07/30 by Fernando Blanco, Ibon Alkorta, Ibón Alkorta +1 · 2 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Inorganic Fluorides and Related Compounds

paper · doi:10.1002/mrc.2053

openalex publication_date 2007/07/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/25

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).

Citations

• Self-consistent perturbation theory of diamagnetism

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