QSPR modeling of enthalpies of formation from elements of coordination compounds by correlation weighting of nearest neighboring codes

Eduardo A. Castro, Pablo R. Duchowicz, Francisco M. Fernandez, Andrey A. Toropov, Alexandra I. Nesterova, Azizbek U. Nazarov

Research output: Contribution to journalArticle

Abstract

We have obtained the enthalpies of formation from elements of a representative set of 158 coordination compounds resorting to the QSPR theory. The basic variables to determine the regression equations are the correlation weights of the nearest neighboring codes. Both linear and quadratic fitting relationships were determined as well as an optimal exponent method. Statistical parameters are quite satisfactory and they show the suitability of this sort of methodology to predict molecular enthalpies of formation.

Original languageEnglish
Pages (from-to)31-41
Number of pages11
JournalJournal of Theoretical and Computational Chemistry
Volume3
Issue number1
DOIs
Publication statusPublished - Mar 2004

Keywords

  • Coordination compounds
  • Enthalpy of formation from elements
  • Nearest neighboring codes
  • Optimization of correlation weights of local graph invariants
  • QSPR

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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