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AbstractAbstract
[en] Highlights: • The role of electrostatic interactions on 15N NMR shielding of azines is analyzed. • The 15N NMR shielding of azines are calculated using the s-QM/MM methodology. • The 15N NMR shielding of azines have a linear behavior with the increase of polarity. • The correlation between the experimental and theoretical results are calculated. • The solvent effect is correctly described using only the electrostatic interactions. The nitrogen-15 nuclear magnetic resonance (15N NMR) shielding of azines is very sensitive to the chemical environment. Theoretically, specific interactions are important on the calculation of their spectroscopic 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.
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S0009261417307923; Available from http://dx.doi.org/10.1016/j.cplett.2017.08.031; Copyright (c) 2017 Elsevier B.V. All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
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