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Updated: Jun 7, 2026

A Strategy for Sensitive, Large Scale Quantitative Metabolomics
Published on: May 27, 2014
Conformational and thermodynamic properties of gaseous levulinic acid
Dirk Reichert1, Alejandro Montoya, Xiao Liang
1School of Chemical and Biomolecular Engineering, University of Sydney, 2006 Sydney, NSW, Australia.
Abstract:
Molecular modeling is used to determine low-energy conformational structures and thermodynamic properties of levulinic acid in the gas phase. Structure and IR vibrational frequencies are obtained using density functional and Møller-Plesset perturbation theories. Electronic energies are computed using G3//B3LYP and CBS-QB3 model chemistries. Computed anharmonic frequencies are consistent with reported experimental data. Population analysis shows a boat- and a chainlike structure to be most abundant at 298 K, with increasing proportions of two other conformers at higher temperatures. Population mean distribution values for thermodynamic quantities are derived. At 298 K and 1 atm, the enthalpy of formation, entropy, and heat capacity are -613.1 ± 1.0 kJ·mol(-1), 407.4 J·mol(-1)·K(-1), and 132.3 J·mol(-1)·K(-1), respectively.
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