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The Gaussian G4 structure, enthalpy, and free energy of formation of trans-dimethyl-, diethyl-, dipropyl-, and dibutylcyclopentanes

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Abstract

We have computed the Gaussian G4 structures, enthalpies of formation, and Gibbs free energies of formation of four trans-1,2-dialkylcyclopentanes. Aside from their intrinsic interest as products of petroleum refining, we wish to use these simple trans-1,2-dialkylcyclopentanes as a database in the study of larger, more complicated molecules like prostanoic acid and its derivatives, the prostaglandins.

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Acknowledgments

This work was carried out under NSF grant # CHE-120084 at the San Diego Supercomputer Center. We are happy to acknowledge the help received from Mahidhar Tatineni and others at the help desk of SDSC. We acknowledge W. N. Venables and D. M. Smith. We cite the R Core Team (2017). R: A language and environment for statistical computing. R Foundation for Statistical Computing, Vienna, Austria. URL https://www.R-project.org/

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Authors and Affiliations

  1. Department of Chemistry and Biochemistry, Long Island University, Brooklyn, NY, USA

    Donald W. Rogers & Andreas A. Zavitsas

  2. Bodega Marine Laboratory, University of California Davis, PO Box 247, 2099 Westshore Rd., Bodega Bay, CA, 94923, USA

    Laura K. Rogers-Bennett

Authors
  1. Donald W. Rogers
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  2. Andreas A. Zavitsas
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  3. Laura K. Rogers-Bennett
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Correspondence to Donald W. Rogers.

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Rogers, D.W., Zavitsas, A.A. & Rogers-Bennett, L.K. The Gaussian G4 structure, enthalpy, and free energy of formation of trans-dimethyl-, diethyl-, dipropyl-, and dibutylcyclopentanes. J Mol Model 25, 233 (2019). https://doi.org/10.1007/s00894-019-4088-2

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