## Abstract ^13^C NMR Substituent chemical shift (SCS) increments have been determined for the carbonyl carbon of a variety of substituted benzaldehydes and acetophenones. The ^13^C NMR chemical shift of the carbonyl carbon can be predicted for many diβ and trisubstituted benzaldehydes and acetophe
A study of the 17O carbonyl chemical shifts in substituted benzaldehydes
β Scribed by Lidong Li; Linsheng Li
- Publisher
- John Wiley and Sons
- Year
- 2004
- Tongue
- English
- Weight
- 91 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.1475
No coin nor oath required. For personal study only.
β¦ Synopsis
Abstract
An analysis of ^17^O carbonyl chemical shifts of 50 substituted benzaldehydes leads to an empirical equation, Ξ΄~cal~(^17^O) = 564.0 + Ξ£Ξ__o__ + Ξ£Ξ__m__ + Ξ£Ξ__p__ + C, for calculating ^17^O chemical shifts. This equation is based on a linear regression analysis using 11 substituent parameters and leads to good conformity with the expected data. Copyright Β© 2004 John Wiley & Sons, Ltd.
π SIMILAR VOLUMES
The effect of a cis-N-methyl group on the carbonyl 1 7 0 chemical shift, cis-MSCS, was investigated both from theoretical and experimental points of view in ten amide derivatives. Experimentally, it was observed that the cis-MSCS in N-methylformamide (2) corresponds to a shielding effect of 12.0 ppm
## New experimental and theoretical results are presented for the Whenever approximations are made, for example, a finite NMR shielding of oxygen in the carbonyl group. The experimental basis set is used, magnetic properties may depend on the values clearly demonstrate that the solvent effects are
1 7 0 chemical shift substitution parameters obtained previously from the investigation of the conformationally rigid 1,6-anhydro-/?-~-hexopyranoses were applied to five a,/?-D-hexopyranoses: allose, glucose, mannose, gulose and galactose. The "0 chemical shifts predicted for the endocyclic ether ox
## Abstract The torsion angle effect on the isotropic shielding of ^17^O nucleus in Ξ±,Ξ²βunsaturated 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 6β311G(d