Possibility of Predicting Activation Energy for Viscous Flow in Five-Membered Naphthenes by Means of Structural Descriptors
| Autor: | Ella A. Kovaleva, Кamil Latypov, Nataliya H Paymurzina, Mikhail Yu. Dolomatov, Oleg S. Koledin |
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| Rok vydání: | 2019 |
| Předmět: |
Arrhenius equation
Physics Mathematical analysis Explained sum of squares Activation energy Kinetic energy symbols.namesake Matrix (mathematics) chemistry.chemical_compound chemistry Topological index symbols General Earth and Planetary Sciences Molecular graph Eigenvalues and eigenvectors General Environmental Science |
| Zdroj: | American Journal of Physical Chemistry. 8:26 |
| ISSN: | 2327-2430 |
| DOI: | 10.11648/j.ajpc.20190801.14 |
| Popis: | In this paper, the possibility of predicting values apparent activation energy for viscous flow in five-membered naphthenes by the calculation method, namely, using the two-parameter dependence of structural descriptors, is investigated. We explore structural descriptors of the molecular graph, namely, a topological index and the sum of eigenvalues squares of the topological matrix. Interchangeability checking of topological descriptors was performed. We performed regression analysis, and constructed dependences of apparent activation energy on the sum of squares of eigenvalues and topological indices. This paper presents data for calculating apparent activation energy of viscous flow from the experimental data and from the dependence on the Wiener topological index and the squares sum of eigenvalues. It is shown that for compounds under consideration there is a kinetic compensation effect. Based on the studies carried out for compounds considered, it can be assumed that, the apparent activation energy of viscous flow and the associated Arrhenius constant (frequency factor) is determined by the topological characteristics of the molecules. |
| Databáze: | OpenAIRE |
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