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

Authors
Mercader, A Castro, EA Toropov, AA
Citation
A. Mercader et al., QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs, CHEM P LETT, 330(5-6), 2000, pp. 612-623
Citations number
35
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
330
Issue
5-6
Year of publication
2000
Pages
612 - 623
Database
ISI
SICI code
0009-2614(20001117)330:5-6<612:QMOTEO>2.0.ZU;2-I
Abstract
A quantitative structure-property modeling of the enthalpy of formation fro m elements by means of correlation weighting of local invariants of atomic orbital molecular graphs (AOMGs) is presented. The method is applied to a s et comprising 51 hydrocarbon molecules and results are quite good, with low er average deviations than experimental uncertainties. Some possible applic ations and further extensions of the calculation procedure are pointed out. (C) 2000 Elsevier Science B.V. All rights reserved.