6533b828fe1ef96bd12878f7
RESEARCH PRODUCT
Simulation of13C NMR chemical shifts for polychlorinated and polybrominated oxybenzenes with two-particle increment scheme
V. I. DostovalovaY. KnuutinenJaakko PaasivirtaErkki KolehmainenL. A. Fedorovsubject
ChemistryChemical shiftParticlePhysical chemistryOrganic chemistryGeneral ChemistryCarbon-13 NMRdescription
A two-particle system of OY-Cl and OY-Br mixed increments for predicting13C NMR chemical shifts of polyhalogenated polyoxybenzenes has been developed. It has been found that only theortho- and para-interactions of the OY and Hal substituents contribute significantly to the13C chemical shifts and that theortho-effects of the OY located between Ha1 and H and those of the OY located between two Ha1 atoms are different. Additional effects are due to solvating solvents. The increment scheme is predictive over the whole class of compounds under consideration and may be realized on personal computers.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1994-04-01 | Russian Chemical Bulletin |