Layer selection effect on solid state 13C and 15N chemical shifts calculation using ONIOM approach.

Solid state (13)C and (15)N chemical shifts of uracil and imidazole have been calculated using a 2-layer ONIOM approach at 32 levels of theory. The effect of electron correlation between two layers has been investigated by choosing two different kinds of layer selection. Factorial design has been applied as a multivariate technique to analyze the effect of wave function and layer selection on solid state (13)C and (15)N chemical shifts calculations. PBEPBE/6-311+G(d,p) was recommended as an optimally selected level of theory for high layer in both models. It is illustrated that considering the electron correlation of two layers of ONIOM models is important factor to calculate solid state (15)N chemical shifts. The agreement between the calculated and experimental values of solid state (13)C and (15)N chemical shifts using ONIOM (PBEPBE/6-311+G(d,p):AM1) for both uracil and imidazole confirmed the reliability of the selected wave functions and layer selection.