Complete prediction of the1H NMR spectrum of organic molecules by DFT calculations of chemical shifts and spin-spin coupling constants

Chemistry - A European Journal

Volumn 7, Issue 8, 2001, Pages 1652-1661

  Bagno, Alessandro ^a  

^a UNIVERSITY OF PADOVA   (Italy)

Author keywords

Ab initio calculations; Chemical shifts; NMR spectroscopy; Spin spin coupling

Indexed keywords

AROMATIC COMPOUNDS; BENZENE; DESIGN FOR TESTABILITY; FURAN RESINS; NUCLEAR MAGNETIC RESONANCE;

SPIN-SPIN COUPLINGS;

MOLECULES;

ALIPHATIC COMPOUND; ALKADIENE; CHLOROBENZENE; FURAN; NAPHTHALENE; ORGANIC COMPOUND;

ARTICLE; PROTON NUCLEAR MAGNETIC RESONANCE;

EID: 0035901626     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3765(20010417)7:8<1652::AID-CHEM16520>3.0.CO;2-V     Document Type: Article

References (2)

1. H. Günther, NMR Spectroscopy, 2nd ed., Wiley, Chichester, 1992.
2. T. Helgaker, M. Jaszuński, K. Ruud, Chem. Rev. 1999, 99, 293.