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Trends in structure–toxicity relationships for carbonyl-containing α,β-unsaturated compounds

✍ Scribed by Schultz, T.W.; Yarbrough, J.W.


Book ID
120054460
Publisher
Taylor and Francis Group
Year
2004
Tongue
English
Weight
112 KB
Volume
15
Category
Article
ISSN
1062-936X

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Torsion angle relationship of the 17O NM
✍ Francesca Mocci 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 212 KB

## Abstract The torsion angle effect on the isotropic shielding of ^17^O nucleus in α,β‐unsaturated carbonyl groups is studied by means of density functional theory (DFT) calculations using a polarizable continuum model (PCM) for the solvent, employing the PBE0 functional together with the 6‐311G(d