Ab initio nuclear shielding parameters and spin-rotation coupling constants of FBO, ClBO and FBS

Ab initio nuclear shielding parameters and nuclear spin-rotation coupling constants of FBO, ClBO and FBS have been calculated using the multi-configuration self consistent field (MCSCF) method. The dependence of these parameters upon the basis set and active space employed in the calculation was investigated. The results are compared with the experimental values obtained from microwave spectra.