ABSTRACT

A comprehensive analysis of the thermochemical properties of levoglucosan, using static bomb combustion calorimetry, Knudsen effusion technique, and differential scanning calorimetry, is presented. The experimental results allow us to derive the enthalpy of formation, in the gaseous phase, and thereafter to do a comparison with the same parameter obtained computationally. The good agreement between the experimental and computational results gives confidence to our determinations, particularly when they are compared with others already reported in literature. After testing the computational methodology, the ionization energy, electron affinity, proton affinity, gas-phase basicity, gas-phase acidity, and bond dissociation enthalpies of levoglucosan were also obtained. The presence of intramolecular hydrogen bonds in the most stable conformation of levoglucosan was verified by applying Quantum Theory of Atoms in Molecules calculations. Furthermore, a joint differential scanning calorimetry and temperature dynamic Fourier transform infrared (FT-IR) spectroscopic study was used to study the crystalline phase of levoglucosan between 298.15 K and the melting temperature.

Compounds

#	Formula	Name
1	CO2	carbon dioxide
2	H2O	water
3	O2	oxygen
4	C6H10O5	1,6-anhydro-.beta.-D-glucopyranose

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Phase	Method	#Points
POMD	4	Triple point temperature, K ; Crystal 2		Crystal 2 Crystal 1 Air at 1 atmosphere	DTA	1
POMD	4	Normal melting temperature, K ; Crystal 1		Crystal 1 Liquid Air at 1 atmosphere	DTA	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2		Crystal 2 Crystal 1 Air at 1 atmosphere	DSC	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1		Crystal 1 Liquid Air at 1 atmosphere	DSC	1
POMD	4	Vapor or sublimation pressure, kPa ; Crystal 2	Temperature, K; Crystal 2	Crystal 2 Gas	Calculated from knudsen effusion weight loss	30
RXND	4 1 2 3	Specific internal energy of reaction at constant volume, J/g			Static bomb calorimetry	1

Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Levoglucosan: A Calorimetric, Thermodynamic, Spectroscopic, and Computational Investigation

Rocha, I. M.[Ines M.], Galvao, T. L. P.[Tiago L.P.], Sapei, E.[Erlin], Ribeiro da Silva, M. D. M. C.[Maria D. M. C.], Ribeiro da Silva, M. A. V.[Manuel A. V.]

ABSTRACT