6533b7cffe1ef96bd1258296
RESEARCH PRODUCT
Substituent effects on13C NMR parameters of chlorinated diphenyl ethers. A multiple linear regression analysis
Esa VilénErkki KolehmainenTapio Nevalainensubject
Steric effectsCoupling constantChemistryStereochemistryChemical shiftSubstituentGeneral ChemistryCarbon-13 NMRPolychlorinated diphenyl etherschemistry.chemical_compoundComputational chemistryMoleculeGeneral Materials ScienceMultiple linear regression analysisdescription
13C NMR chemical shifts and nJ(C,H) coupling constants of polychlorinated diphenyl ethers (PCDEs) were measured and analysed. The chlorine substituent effects on the chemical shifts and the coupling constants were determined by a multiple linear regression analysis. The 13C NMR chemical shifts depend on the conformational preferences in PCDEs. In addition to single substituent effects, corrective terms reflecting the conformational state of the molecule and the mutual steric interactions of two chlorine atoms had to be taken into account for the reliable prediction of the 13C chemical shifts. In contrast to chemical shifts, conformational effects play a minor role in the substituent effects of the nJ(C,H) coupling constants. Coupling constants are approximately additive in terms of ‘simple sum rules’.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1995-05-01 | Magnetic Resonance in Chemistry |