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Article

Parametrizing the Spatial Dependence of 1H NMR Chemical Shifts in π-Stacked Molecular Fragments

Institute of Macromolecular Chemistry, Czech Academy of Sciences, Heyrovsky Square #2, 16206 Prague, Czech Republic
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Int. J. Mol. Sci. 2020, 21(21), 7908; https://doi.org/10.3390/ijms21217908
Received: 14 October 2020 / Revised: 20 October 2020 / Accepted: 22 October 2020 / Published: 24 October 2020
Most recently a renewed interest in several areas has arisen in factors governing the 1H NMR chemical shift (1H CS) of protons in aromatic systems. Therefore, it is important to describe how 1H CS values are affected by π-stacking intermolecular interactions. The parametrization of radial and angular dependences of the 1H CS is proposed, which is based on conventional gauge-independent atomic orbital (GIAO) calculations of explicit molecular fragments. Such a parametrization is exemplified for a benzene dimer with intermonomer vertical and horizontal distances which are in the range of values often found in crystals of organic compounds. Results obtained by the GIAO calculations combined with B3LYP and MP2 methods were compared, and revealed qualitatively the same trends in the 1H CS data. The parametrization was found to be quantitatively correct for the T-shaped benzene dimers, and its limitations were discussed. Parametrized 1H CS surfaces should become useful for providing additional restraints in the search of site-specific information through an analysis of structurally induced 1H CS changes. View Full-Text
Keywords: noncovalent interactions; proton NMR; intermolecular stacking; GIAO; GIPAW noncovalent interactions; proton NMR; intermolecular stacking; GIAO; GIPAW
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MDPI and ACS Style

Czernek, J.; Brus, J. Parametrizing the Spatial Dependence of 1H NMR Chemical Shifts in π-Stacked Molecular Fragments. Int. J. Mol. Sci. 2020, 21, 7908. https://doi.org/10.3390/ijms21217908

AMA Style

Czernek J, Brus J. Parametrizing the Spatial Dependence of 1H NMR Chemical Shifts in π-Stacked Molecular Fragments. International Journal of Molecular Sciences. 2020; 21(21):7908. https://doi.org/10.3390/ijms21217908

Chicago/Turabian Style

Czernek, Jiří, and Jiří Brus. 2020. "Parametrizing the Spatial Dependence of 1H NMR Chemical Shifts in π-Stacked Molecular Fragments" International Journal of Molecular Sciences 21, no. 21: 7908. https://doi.org/10.3390/ijms21217908

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