Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

Data are presented that examine and compare the most important ab initio methods developed for the calculation of NMR parameters, and their relative merits and deficiencies are discussed. One of the main advantages of the modern ab initio method is that the accuracy of the results can be determined...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Chemical reviews 1999-01, Vol.99 (1), p.293-352
Hauptverfasser: Helgaker, Trygve, Jaszuński, Michał, Ruud, Kenneth
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Data are presented that examine and compare the most important ab initio methods developed for the calculation of NMR parameters, and their relative merits and deficiencies are discussed. One of the main advantages of the modern ab initio method is that the accuracy of the results can be determined from the level of calculation.
ISSN:0009-2665
1520-6890
DOI:10.1021/cr960017t