QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs

Andrés Mercader, Eduardo A. Castro, Andrey A. Toropov

Research output: Contribution to journalArticlepeer-review

Abstract

A quantitative structure-property modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs (AOMGs) is presented. The method is applied to a set comprising 51 hydrocarbon molecules and results are quite good, with lower average deviations than experimental uncertainties. Some possible applications and further extensions of the calculation procedure are pointed out.

Original languageEnglish
Pages (from-to)612-623
Number of pages12
JournalChemical Physics Letters
Volume330
Issue number5-6
Publication statusPublished - Nov 17 2000

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

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