화학공학소재연구정보센터
Chemical Physics Letters, Vol.686, 189-194, 2017
The role of electrostatic interactions and solvent polarity on the N-15 NMR shielding of azines
The nitrogen-15 nuclear magnetic resonance (N-15 NMR) shielding of azines is very sensitive to the chemical environment. Theoretically, specific interactions are important on the calculation of their spectro-scopic properties. However, the choice of the solvent model for the description of NMR shielding constants is still a subject of discussion. In this context, we analyse the role of electrostatic interactions on 15N NMR shielding as function of solvent polarity using the sequential-Quantum Mechanics/Molecular Mechanics approach methodology. Excellent agreement with experimental data of the NMR shielding was obtained without the inclusion of explicit solvent molecules either for polar or non polar solvents. (C) 2017 Elsevier B.V. All rights reserved.