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)
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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: DateEventOctober 2008PublishedSubjects: Science > Mathematics Department: Faculty of Science > Mathematics and Statistics Depositing user: Mrs Carolynne Westwood Date deposited: 22 Jan 2010 10:20 Last modified: 22 Nov 2024 17:25 URI: https://strathprints.strath.ac.uk/id/eprint/14359