Assessment of model chemistries for hydrofluoropolyethers: A DFT/M08-HX benchmark study

Publication: Research - peer-reviewJournal article

DOI

n this work, we report the first detailed theoretical comparative conformational investigation between two different classes of hydrofluoropolyethers: dihydro- and dimethoxyfluoropolyethers. The main objective was to determine a cost-effective computational methodology that could accurately reproduce the energetic rankings and thermal weight factors of the simplest examples of those two classes calculated with M08-HX/triple-zeta//M08-HX/double-zeta benchmark model chemistries. Between the tested methodologies, M08-HX/aug-pcseg-2//M08-HX/pcseg-1 was found to be the most appropriate, exhibiting a good accuracy and considerable reduction in computational cost with respect to the benchmark, being more than three times faster than M08-HX/aug-pcseg-2//M08-HX/aug-pcseg-1. This cost-effective approach will be essential in future work when studying larger hydrofluoropolyethers, where the computational complexity associated with increasing number of conformers will require such approximations.
Original languageEnglish
JournalInternational Journal of Quantum Chemistry
Volume117
Issue number15
Pages (from-to)e25381
Number of pages12
ISSN0020-7608
DOIs
StatePublished - 2017

    Keywords

  • Atmospheric chemistry, conformational sampling, density functional theory, hydrofluoropolyethers, model chemistry

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