Comparison of calculated equilibrium mixtures of alkylnaphthalenes and alkylphenanthrenes with experimental and sedimentary data; the importance of entropy calculations

Adri C.T. Van Duin, Jan M.A. Baas, Bastiaan Van De Graaf, Jan W. De Leeuw, Trevor P. Bastow, Robert Alexander

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

Evaluation of the relative stabilities of tetramethylnaphthalenes and dimethylphenanthrenes by means of molecular mechanics calculations allows one to predict the equilibrium mixture compositions for these groups of compounds. These equilibrium compositions have been calculated at various temperatures with and without taking into account the entropy of the compounds. Comparison with experimental observations, and sedimentary data, showed that when entropy is taken into account in the calculations, agreement between the experimental and sedimentary data is much improved. A distinct temperature dependence of the equilibrium composition is predicted for the tetramethylnaphthalenes, indicating the potential of this group of compounds for burial temperature evaluations.

Original languageEnglish (US)
Pages (from-to)275-280
Number of pages6
JournalOrganic Geochemistry
Volume26
Issue number3-4
DOIs
StatePublished - Feb 1997

All Science Journal Classification (ASJC) codes

  • Geochemistry and Petrology

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