Interpretation of some13C-11B spin-spin couplings using finite perturbation methods

Calculations are performed on a series of organoboranes by means of finite perturbation methods, using molecular wave functions obtained from INDOSCF approximations. The three terms, contact, orbital, and dipolar, are considered for contributions toJ(¹³C-¹¹B). The scaled values for the three contributions are obtained by treating the products of the squares of thes-electron densitiesS _C ² (0)S _B ² (0) and of the average values of r ^–3 _C r ^–3_B as least-squares variables. The results are compared with the experimental couplings, and conclusions are drawn.