Molecules 2004, 9(12), 1160-1176; doi:10.3390/91201160
Article

Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals

1 Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva 5, 1000 Ljubljana, Slovenia 2 National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia 3 Texas A&M University at Galveston, 5007 Avenue U, Galveston, TX 77551, USA
* Author to whom correspondence should be addressed.
Received: 5 August 2004; in revised form: 1 December 2004 / Accepted: 1 December 2004 / Published: 31 December 2004
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Abstract: mVolatile organic compounds (VOCs) play an important role in differentphotochemical processes in the troposphere. In order to predict their impact on ozoneformation processes a detailed knowledge about their abundance in the atmosphere as wellas their reaction rate constants is required. The QSPR models were developed for theprediction of reaction rate constants of volatile unsaturated hydrocarbons. The chemicalstructure was encoded by constitutional and topological indices. Multiple linear regressionmodels using CODESSA software was developed with the RMSCV error of 0.119 log units.The chemical structure was encoded by six topological indices. Additionally, a regressionmodel using a variable connectivity index was developed. It provided worse cross-validation results with an RMSCV error of 0.16 log units, but enabled a structuralinterpretation of the obtained model. We differentiated between three classes of carbonatoms: sp2-hybridized, non-allylic sp3-hybridized and allylic sp3-hybridized. The structuralinterpretation of the developed model shows that most probably the most importantmechanisms are the addition to multiple bonds and the hydrogen atom abstraction at allylicsites.
Keywords: prediction; topological indices; reaction rate constants; OH radical; variable connectivity index; QSPR.

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MDPI and ACS Style

Pompe, M.; Veber, M.; Randić, M.; Balaban, A.T. Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals. Molecules 2004, 9, 1160-1176.

AMA Style

Pompe M, Veber M, Randić M, Balaban AT. Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals. Molecules. 2004; 9(12):1160-1176.

Chicago/Turabian Style

Pompe, Matevž; Veber, Marjan; Randić, Milan; Balaban, Alexandru T. 2004. "Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals." Molecules 9, no. 12: 1160-1176.

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