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Updated: Apr 26, 2026

Non-equilibrium Microwave Plasma for Efficient High Temperature Chemistry
Published on: August 1, 2017
The Importance of Contributions of Conformations to the Radiative Efficiency Value of a Compound Compared to the
Stephen Farris1, Alanna Duarte1, Morgan Stever1
1Department Chemical and Environmental Engineering, The University of Arizona, P.O. Box 21011, Tucson 85721-21001, Arizona, United States.
Abstract:
Accurate prediction of the radiative efficiency (RE) is essential in assessing the climate impact of fluorinated compounds. This study investigates the role of molecular conformers in determining the RE of perfluorobutylbutylmethylamine (PFBBM) using quantum chemical methods and thermodynamic modeling. By evaluating the complete ensemble of possible conformers and applying a Boltzmann distribution of those conformers from Gibbs free energy calculations, we found that relying solely on the lowest-energy conformer can underestimate the RE of a compound. Our results emphasize the importance of incorporating various conformations of molecules in climate modeling and regulatory assessments of greenhouse gas and global warming potentials (GWPs) when using quantum chemical methods.
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