Atom-bond connectivity and the energetic of branched alkanes

E. Estrada

Research output: Contribution to journalArticle

157 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.
LanguageEnglish
Pages422-425
Number of pages3
JournalChemical Physics Letters
Volume463
Issue number4-6
DOIs
Publication statusPublished - Oct 2008

Fingerprint

Alkanes
alkanes
Atoms
atoms
Cycloparaffins
heat of formation
Strain energy
interactions
energy

Keywords

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

Cite this

Estrada, E. / Atom-bond connectivity and the energetic of branched alkanes. In: Chemical Physics Letters. 2008 ; Vol. 463, No. 4-6. pp. 422-425.
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Atom-bond connectivity and the energetic of branched alkanes. / Estrada, E.

In: Chemical Physics Letters, Vol. 463, No. 4-6, 10.2008, p. 422-425.

Research output: Contribution to journalArticle

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