Solvent effects on the NMR parameters of H2S and HCN

The quantum-chemical calculation of NMR indirect spin–spin coupling constants

“…This approach has been applied to the spin-spin coupling constants in H 2 Se [160], H 2 S and HCN [169], acetylene [170], methanol and methylamine [171], water [172], methyllithium and lithium dimethylamide [173]. The reaction-field method is implemented in the Dalton program package [174].…”

Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach

“…Only one implementation of a dielectric continuum model for studying solvent effects on spin-spin coupling constants have been presented in the literature [26]. It was initially used to study solvent effects on the spin-spin couplings of H 2 Se, H 2 S, and HCN [26,27], but has in recent years been used for studies on larger molecules, often together with supermolecular models in order to account for the effects of specific solute-solvent interactions [28,29]. The dielectric continuum model presented in Ref.…”

Molecular Dynamics and NMR Parameter Calculations

“…The reaction field thus models the long-range electrostatic and inductive interactions between the solvent and the solute. The method can be improved by including solvent molecules in the cavity [2,3,[31][32][33], and has been modified to treat the intermolecular field using a perturbation theory [34,35]. These methods have been discussed in detail by Helgaker et al [3], in Section XIII D.…”