<正> The principle and Method for calculating the coupling constants of substituted benzenes have been extended to the calculation of coupling constants in disubstituted pyridines. The parameters 13 of some substi-tuents have been provided. The calculated results of 241 J values from 95 compounds show that the standard deviations between the calculated and the experimental values are within 0.11 Hz.
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机译:1-cyclohepta-2,4,6-trienyl-selanes - a Se-77 NMR study: Indirect nuclear Se-77-C-13 spin-spin coupling constants and application of density functional theory (DFT) calculations
机译:Indirect nuclear spin-spin coupling constants in 1,2-diboretane-3-ylidene, a homoaromatic system with pi and sigma 3c/2e bonds. Comparison of experimental data with calculations using density functional theory (DFT)