@article{131,
  author = {Sean McDowell and Jerelle Joseph},
  title = {Variation of sigma-hole magnitude with M valence electron population in MX(n)Y(4-n) molecules (n = 1-4; M = C, Si, Ge; X, Y = F, Cl, Br).},
  abstract = {<p>Sigma holes are described as electron-deficient regions on atoms, particularly along the extension of covalent bonds, due to non-uniform electron density distribution on the surface of these atoms. A computational study of MX(n)Y(4-n) molecules (n = 1-4; M = C, Si, Ge; X, Y = F, Cl, Br) was undertaken and it is shown that the relative sigma hole potentials on M due to X-M and Y-M can be adequately explained in terms of the variation in the valence electron population of the central M atom. A model is proposed for the depletion of the M valence electron population which explains the trends in sigma hole strengths, especially those that cannot be accounted for solely on the basis of relative electronegativities.</p>
},
  year = {2014},
  journal = {Physical chemistry chemical physics : PCCP},
  volume = {16},
  pages = {669-71},
  issn = {1463-9084},
  doi = {10.1039/c3cp53738b},
  language = {eng},
}