Quantum-chemical calculations of NMR chemical shifts of organic molecules: XIII. Accuracy of the calculation of 15N NMR chemical shifts of azines with account taken of solvation effects

Abstract

Effects of solvation on the accuracy of the calculation of 15N chemical shifts in the azine series have been analyzed at the DFT/GIAO level of theory. The best results are obtained with the use of the Keal-Tozer KT2 functional in combination with the Dunning aug-cc-pVTZ basis set with inclusion of solvent effects according to the Tomasi polarizable continuum model (PCM). If specific solvation is strong, additional consideration of solvent effects in the supermolecule approximation is necessary with explicit inclusion of solvent molecules.