Solvent effects on nuclear shieldings and spin–spin couplings of hydrogen selenide

Solvent effects on the nuclear shielding and indirect spin–spin coupling constants of ${\mathrm{H}}_{\mathrm{2}}\mathrm{Se}$ have been calculated by modeling the surroundings as a continuous dielectric medium. Gauge-origin independence of the nuclear shieldings is ensured by using London atomic orbitals in combination with linear response theory. We present the linear response function of a solvated molecule subject to triplet perturbations and use a new implementation of this theory to evaluate the Fermi-contact and spin–dipole contributions to the indirect spin–spin coupling constants. We present high-level calculations of the nuclear shielding and indirect spin–spin coupling constants of ${\mathrm{H}}_{\mathrm{2}}\mathrm{Se}$ in vacuum and different solvents. Our results represent the first ab initio calculations of the spin–spin coupling constants in ${\mathrm{H}}_{\mathrm{2}}\mathrm{Se}$ as well as the first investigation of medium effects on these properties. It is demonstrated that the solvent shifts of the spin–spin couplings are caused by a polarization of the molecular electronic structure as well as by changes in the geometry upon solvation.