A new method of visualization of lone pairs is proposed using fluorine atoms in fluoroacetylene, trifluoroethylene, and fluoroform (sp, sp2, and sp3 hybridized carbons) as an example. The space around fluorines was probed by a helium atom and at each point 3He NMR chemical shift δHe and its Laplacian ∇2δHe were calculated. The ∇2δHe isosurfaces have symmetrical toroidal shapes along CF axes; the maximum values of ∇2δHe are reached at about 1.5 Å from fluorine atom center in the direction roughly coinciding with the lone pair localization. The absolute values of the ∇2δHe could be used to quantify the electron-rich regions of lone pairs. The results are compared with more common visualization methods—3D maps of the molecular electrostatic potential and the electron localization function. We show that a helium atom could be used for evaluation of fine features of molecular electronic shell, since 3He NMR spectral characteristics remain sensitive at relatively large distances. © 2018 Wiley Periodicals, Inc.
CITATION STYLE
Tupikina, E. Y., Efimova, A. A., Denisov, G. S., & Tolstoy, P. M. (2018). Outer electronic shell visualization by NMR chemical shift laplacian of a helium probe. Journal of Computational Chemistry, 39(29), 2459–2462. https://doi.org/10.1002/jcc.25585
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