The Importance of Contributions of Conformations to the Radiative Efficiency Value of a Compound Compared to the Lowest Energy Conformer using Quantum Chemistry

Farris, Stephen

doi:10.1021/acs.jpca.5c07322

The Importance of Contributions of Conformations to the Radiative Efficiency Value of a Compound Compared to the Lowest Energy Conformer using Quantum Chemistry

2026-04-01

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F

Farris, Stephen

D

Duarte, Alanna

S

Stever, Morgan

G

Gruszka, Evan

H

Hussen, Mohamed

L

Lesenfants, Matthieu A.

P

Passement, Steven

L

Liszka, Devon

B

Blowers, Paul *

DOI：10.1021/acs.jpca.5c07322

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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.

Keywords:

GLOBAL WARMING POTENTIALS

HYDROFLUOROETHERS

CLIMATE

The Importance of Contributions of Conformations to the Radiative Efficiency Value of a Compound Compared to the Lowest Energy Conformer using Quantum Chemistry

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