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

• Type: Article in International Scientific Journal
• Date: 2013

Authors

Ines M Rocha (Author) Other; Tiago L P Galvao (Author) Other; Erlin Sapei (Author) Other; Maria D M C R Ribeiro da Silva (Author) FCUP; Manuel A V R Ribeiro da Silva (Author) Other

Journal

Title: Journal of Chemical & Engineering Data

Vol. 58

Pages: 1813-1821

ISSN: 0021-9568

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 29 Citations

Scopus - 30 Citations

Scientific classification

FOS: Engineering and technology > Chemical engineering

Other information

Authenticus ID: P-006-AD3

DOI: 10.1021/je400207t

Abstract (EN): 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

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9