Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. III. Application to halogenated and aromatic molecules

Je Myung Park, Kyoung Tai No, Mu Shik Jhon, Harold A. Scheraga

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28 Citations (Scopus)

Abstract

The net atomic charge parameters for halogen atoms and the atoms in aromatic molecules have been determined by the modified partial equalization of orbital electronegativity method. The same parameters are used for the halogen atoms both in aromatic and nonaromatic systems. The calculated dipole moments of haloalkanes agree well with experiment, but those of the halogenated aromatic molecules do not reproduce the experimental values as well as those of the haloalkanes; in particular, the computed dipole moments for monohalogenated benzenes are all lower than the experimental values because of the influence of the lonepair electrons on the halogens. Within the limitations of an atom‐centered point‐charge approximation, our calculated dipole moments, both for haloalkanes and halogented aromatic molecules, agree well with experimental values. © John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)1482-1490
Number of pages9
JournalJournal of Computational Chemistry
Volume14
Issue number12
DOIs
Publication statusPublished - 1993 Jan 1

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

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