Solvent effects on nuclear shieldings: continuum or discrete solvation models to treat hydrogen bond and polarity effects?

摘要: This paper presents a study on the effects of solvents nuclear magnetic shielding parameters derived from NMR spectroscopy. In particular, focuses specific nucleus, nitrogen, in two molecular solutes, acetonitrile and pyridine, immersed different solvents. Among solvents, particular attention is devoted to chloroform; its characteristics (low polarity proticity), fact, make it very challenging application for theoretical solvation models. Here, we exploit coupling scheme solute−solvent cluster structures generated through MD simulations high-level quantum chemical calculations which continuum model also introduced. permits competitive due short-range highly directional H-bonds long-range electrostatic forces way these are taken into account discrete, continuum, or coupled description solvent. Natural bond analysis computed results has been ...