Atom-bond connectivity and the energetic of branched alkanes

E. Estrada

Research output: Contribution to journalArticle

174 Citations (Scopus)

Abstract

Here we introduce a new topological approach which provides a good model for the stability of linear and branched alkanes as well as the strain energy of cycloalkanes. We find that the ratio of 1,3-interactions with respect to the total number of 1,2-, 1,3- and 1,4-interactions plays a fundamental stabilizing role in the energetic of alkanes. These stabilizing effects are larger in branched than in linear alkanes. The heat of formation of alkanes can be obtained as a combination of stabilizing effects coming from atoms, bonds and protobranches.
Original languageEnglish
Pages (from-to)422-425
Number of pages3
JournalChemical Physics Letters
Volume463
Issue number4-6
DOIs
Publication statusPublished - Oct 2008

Keywords

  • atom–bond connectivity
  • branched alkanes
  • cycloalkanes
  • alkanes
  • mathematics

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