Quantum-Chemical Calculations of NMR Chemical Shifts of Organic Molecules: VIII.* Solvation Effects on ~(15)N NMR Chemical Shifts of Nitrogen-Containing Heterocycles

摘要

Effect of solvation on the accuracy of DFT quantum-chemical calculations of ~(15)N NMR chemical shifts of pyrrole, N-methylpyrrole, and pyridine was studied. The use of continuum model is sufficient to obtain consistent theoretical σ_N values for weakly polar aprotic solvents, whereas solvation effects in strongly polar and protic solvents should be taken into account in the explicit form.