AN AB-INITIO NUCLEAR-MAGNETIC-RESONANCE SPECTRUM OF VINYLLITHIUM

We present a complete ab initio nuclear magnetic resonance spectrum. A ll parameters in the spin Hamiltonian have been determined from a sing le restricted active space (RAS) multiconfigurational self-consistent field (MCSCF) wavefunction. All contributions to the indirect nuclear spin-spin coupling constants have been.determined. The nuclear shieldi ngs have been calculated using London atomic orbitals. We show that a modest sized RAS MCSCF wavefunction is capable of predicting the quali tative, and to some extent also the quantitative, features of the prot on spectrum of vinyllithium. Simulated spectra are presented both for 60 and 200 MHz NMR instruments.