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

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

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	612-623
Number of pages	12
Journal	Chemical Physics Letters
Volume	330
Issue number	5-6
Publication status	Published - Nov 17 2000

ASJC Scopus subject areas

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

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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.",

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AB - 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.

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