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Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons

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Abstract

We present improved molecular mechanics models for perfluorocarbons and mixed hydro- and fluorocarbons, based on the GAFF2 force field. Benchmarking was performed for a series of single molecule geometries and for condensed phases, namely self-assembled monolayers comprising perfluoro-octadecane phosphonic acids. From this, considerable improvement of the torsion angles is demonstrated. Apart from structural characterization, we also illustrate the implications of the old and new GAFF2-type models for mechanical properties by mimicking self-assembled monolayer indentation.

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  1. Lehrstuhl für Theoretische Chemie / Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany

    Johannes Träg & Dirk Zahn

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  1. Johannes Träg
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  2. Dirk Zahn
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Correspondence to Dirk Zahn.

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Träg, J., Zahn, D. Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons. J Mol Model 25, 39 (2019). https://doi.org/10.1007/s00894-018-3911-5

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