Atom-bond connectivity and the energetic of branched alkanes

Estrada, E. (2008) Atom-bond connectivity and the energetic of branched alkanes. Chemical Physics Letters, 463 (4-6). pp. 422-425. ISSN 0009-2614 (http://dx.doi.org/10.1016/j.cplett.2008.08.074)

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.

ORCID iDs

Estrada, E. ORCID: https://orcid.org/0000-0002-3066-7418

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  Item type:	Article
  ID code:	14359
  Dates:	Date Event October 2008 Published
  Keywords:	atom–bond connectivity, branched alkanes, cycloalkanes, alkanes, mathematics, Mathematics, Physics and Astronomy(all), Physical and Theoretical Chemistry
  Subjects:	Science > Mathematics
  Department:	Faculty of Science > Mathematics and Statistics
  Depositing user:	Mrs Carolynne Westwood
  Date deposited:	22 Jan 2010 10:20
  Last modified:	01 Dec 2022 01:31
  URI:	https://strathprints.strath.ac.uk/id/eprint/14359