Unraveling the electronic and vibrational contributions to deuterium isotope effects on 13C chemical shifts using ab initio model calculations. Analysis of the observed isotope effects on sterically perturbed intramolecular hydrogen-bonded o-hydroxy acyl aromatics

Journal of the American Chemical Society

Volumn 120, Issue 35, 1998, Pages 9063-9069

  Abildgaard, Jens ^a   Bolvig, Simon ^a   Hansen, Poul Erik ^a  

^a ROSKILDE UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ACETOPHENONE DERIVATIVE; AROMATIC COMPOUND; CARBON 13; CHELATE; DEUTERIUM; HYDROXYACID; ISOTOPE; PHENOL DERIVATIVE;

ARTICLE; CALCULATION; CARBON NUCLEAR MAGNETIC RESONANCE; DENSITY; GEOMETRY; HYDROGEN BOND; MOLECULAR INTERACTION; MOLECULAR MODEL; STEREOCHEMISTRY; VIBRATION;

EID: 0032500331     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9809051     Document Type: Article

References (5)

1. Gilli, G.; Bertulucci, F.; Ferretti, V.; Bertolasi, V. J. Am. Chem. Soc. 1989, 111, 1023.
2. Gilli, G.; Bertolasi, V. In The Chemistry of Enols; Rappoport, Z.; Patai, S., Eds.; Wiley: Chichester, 1990.
3. Gilli, P.; Ferretti, V.; Bertolasi, V.; Gilli, G. Adv. Mol. Strut. Res. 1996, 2, 67.
4. Hansen, P. E.; Kawecki, R.; Krowcsynski, A.; Kozerski, L. Acta Chem. Scand. 1990, 44, 826.
5. Lampert, H.; Mikenda, W.; Karpfen, A. J. Phys. Chem. 1996, 100, 7418.