Maximum topological distances based indices as molecular descriptors for QSPR. V-modeling the free energy of hydrocarbons

Pablo Duchowicz; Rómulo G. Siñani; Eduardo A. Castro; Andrey A. Toropov

Maximum topological distances based indices as molecular descriptors for QSPR. V-modeling the free energy of hydrocarbons

Pablo Duchowicz, Rómulo G. Siñani, Eduardo A. Castro, Andrey A. Toropov

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

Abstract

The Gibbs free energy for a set of 60 hydrocarbons is calculated on the basis of topological indices defined from the distance and detour matrices within the realm of the QSPR theory. Linear and non-linear polynomials fittings are performed and the results demonstrate the need to resort to higher-order regression functions in order to obtain better agreements between theoretical results and experimental thermodynamics data. Topological indices calculated from detour matrix yield rather satisfactory predictions of Gibbs free energy for hydrocarbons.

Original language	English
Pages (from-to)	1354-1359
Number of pages	6
Journal	Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry
Volume	42
Issue number	6
Publication status	Published - Jun 1 2003

ASJC Scopus subject areas

Chemistry(all)

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Maximum topological distances based indices as molecular descriptors for QSPR. V-modeling the free energy of hydrocarbons. / Duchowicz, Pablo; Siñani, Rómulo G.; Castro, Eduardo A. et al.

In: Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, Vol. 42, No. 6, 01.06.2003, p. 1354-1359.

Research output: Contribution to journal › Article › peer-review

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AB - The Gibbs free energy for a set of 60 hydrocarbons is calculated on the basis of topological indices defined from the distance and detour matrices within the realm of the QSPR theory. Linear and non-linear polynomials fittings are performed and the results demonstrate the need to resort to higher-order regression functions in order to obtain better agreements between theoretical results and experimental thermodynamics data. Topological indices calculated from detour matrix yield rather satisfactory predictions of Gibbs free energy for hydrocarbons.

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Maximum topological distances based indices as molecular descriptors for QSPR. V-modeling the free energy of hydrocarbons

Abstract

ASJC Scopus subject areas

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