Abstract

A new method of visualization of lone pairs is proposed using fluorine atoms in fluoroacetylene, trifluoroethylene, and fluoroform (sp, sp 2, and sp 3 hybridized carbons) as an example. The space around fluorines was probed by a helium atom and at each point 3He NMR chemical shift δ He and its Laplacian ∇ 2δ He were calculated. The ∇ 2δ He isosurfaces have symmetrical toroidal shapes along CF axes; the maximum values of ∇ 2δ He 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 ∇ 2δ He 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.

Original languageEnglish
Pages (from-to)2459-2462
Number of pages4
JournalJournal of Computational Chemistry
Volume39
Issue number29
DOIs
Publication statusPublished - 5 Nov 2018

Scopus subject areas

  • Computational Mathematics
  • Chemistry(all)

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