Rapid communication QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors

Andrey A. Toropov, Alla P. Toropova, E. Benfenati, A. Manganaro

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

A quantitative structure-property relationship (QSPR) model for the prediction of gas-phase enthalpy of formation has been developed, using as chemical information descriptors based on the SMART notation, which is an alternative to SMILES. The model is one-variable equation. The SMART-based descriptors are calculated with correlation weights of SMART attributes which are obtained by the Monte Carlo method. The model addressed organo- metallic compounds. Statistical characteristics of the model are the following: n = 104, r2= 0.9944, s = 19.6 (kJ/ mol), F = 18,269 (training set) and n = 28, r2 = 0.9909, s = 28.8 (kJ/mol), F = 2832 (test set).

Original languageEnglish
Pages (from-to)2576-2582
Number of pages7
JournalJournal of Computational Chemistry
Volume30
Issue number15
DOIs
Publication statusPublished - Nov 30 2009

Fingerprint

Organometallic Compounds
Organometallics
Descriptors
Enthalpy
Communication
Modeling
Metallic compounds
F Test
Test Set
Model
Monte Carlo method
Notation
Monte Carlo methods
Gases
Attribute
Relationships
Prediction
Alternatives

Keywords

  • Enthalpy of formation
  • Organometallic compound
  • QSPR
  • SMART
  • SMILES

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Rapid communication QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors. / Toropov, Andrey A.; Toropova, Alla P.; Benfenati, E.; Manganaro, A.

In: Journal of Computational Chemistry, Vol. 30, No. 15, 30.11.2009, p. 2576-2582.

Research output: Contribution to journalArticle

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