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RESEARCH PRODUCT
Prediction of the carbon-13 NMR chemical shifts of polysubstituted benzenes with homogeneous substituents
Jaakko PaasivirtaL. A. FedorovV. I. Dostovalovasubject
HomogeneousChemistryComputational chemistryChemical shiftOrganic chemistryGeneral Materials ScienceComplete AgreementGeneral ChemistryCarbon-13 NMRdescription
A new incremental scheme for the calculation of the 13C NMR chemical shifts in polysubstituted benzenes with homogeneous substituents was derived and applied to spectral prediction for C6XnH6−n where XCH3, C2H5, i-C3H7, CF3, F, Cl, Br, COOH. Owing to the use of only two-particle increments the procedure is simple enough to be carried out on hand calculators, and gives complete agreement with experimental values within a few tenths of a ppm in all cases compared (76 compounds). The 13C NMR chemical shift was predicted for hexaethylbenzene with a good fit to the experiment value, and also for 20 unmeasured compounds. The present scheme can be used as an algorithm in structure-searching programs for personal computers, and in data-based systems.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1991-08-01 | Magnetic Resonance in Chemistry |