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RESEARCH PRODUCT
The combined effects of two chlorine substituents and the non-additivities of chemical shifts in aliphatic dichloro esters
Maija Pitkänensubject
NMR spectra databasechemistryComputational chemistryChemical shiftChlorinechemistry.chemical_elementOrganic chemistryGeneral Materials ScienceGeneral ChemistryChlorine substituentdescription
Carbon-13 NMR spectra were measured for 25 methyl esters of aliphatic dichlorocarboxylic acids for substituted propanoic to hexanoic acids. Observed 13C shifts are compared with calculated shift values obtained from the shifts of the corresponding monochloro esters by applying a simple sum method. The greatest failures from additivity are observed for αβ and αα substituted carbons. The combined effects of two chlorine substituents were determined, and compared with those obtained from chlorine substituent effects in monochloro esters by assuming additivity. The trends displayed by the combined effects, and also by the non-additivity effects, are discussed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1982-03-01 | Organic Magnetic Resonance |