Evaluating the nature of chemical bonds based on probabilistic models

Publication: Research - peer-reviewJournal article – Annual report year: 2007

Without internal affiliation

  • Author: Mohajeri, A.

    Shiraz University, Iran, Islamic Republic of

  • Author: Dasmeh, Pouria

    Shiraz University

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A theoretical measure of the ionicity based on different mathematical concepts is presented in this research. Considering the distribution of valence electrons on each atom in a bond, we assume that the chemical properties of the atom can be expressed by means of probability. Using the introduced probability, different probabilistic models such as classical, fuzzy and information theoretical models have been employed to introduce new descriptors of bond ionicity. The ionicities were calculated for 12 heterodiatomic molecules and the bonds were classified in terms of covalency vs. ionicity. It was found that our proposed ionicity descriptors correlate well with the partial ionic character of the bonds.
Original languageEnglish
JournalInternational Journal of Modern Physics C
Issue number18
Pages (from-to)1795-1809
StatePublished - 2007
Externally publishedYes
CitationsWeb of Science® Times Cited: 6
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ID: 5711585