DOI

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.

Язык оригиналаанглийский
Страницы (с-по)2459-2462
Число страниц4
ЖурналJournal of Computational Chemistry
Том39
Номер выпуска29
DOI
СостояниеОпубликовано - 5 ноя 2018

    Предметные области Scopus

  • Вычислительная математика
  • Химия (все)

ID: 36091816