Energetics of Hydroxytetralones: A Calorimetric and Computational Thermochemical Study

• Type: Article in International Scientific Journal
• Date: 2009

Authors

Agostinha A R Matos (Author) FCUP; Clara C S Sousa (Author) FCUP; Victor M F Morais (Author) ICBAS

Journal

Title: Journal of Chemical & Engineering Data

Vol. 54

Pages: 2189-2194

ISSN: 0021-9568

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 3 Citations

Scopus - 3 Citations

Scientific classification

FOS: Engineering and technology > Chemical engineering

Other information

Authenticus ID: P-003-H43

DOI: 10.1021/je8004408

Abstract (EN): The standard (p degrees = 0.1 MPa) molar energies of combustion in oxygen at T = 298.15 K of 5-hydroxy- and 6-hydroxy-alpha-tetralone were measured by static bomb calorimetry. The values of the standard molar enthalpies of sublimation at T = 298.15 K were obtained by Calvet microcalorimetry. Combining these results, the standard molar enthalpies of formation of the compounds in the gas-phase at T = 298.15 K have been calculated: 5-hydroxy-alpha-tetralone -(262.5 +/- 2.3) kJ.mol(-1) and 6-hydroxy-alpha-tetralone -(268.1 +/- 2.2) kJ.mol(-1). Additionally, high-level single-point calculations based on density functional theory with the B3LYP hybrid exchange-correlation energy functional and extended basis sets as well as on two more accurate correlated computational techniques of the MCCM/3 suite have been performed for the studied compounds. The agreement between experiment and theory gives us confidence to estimate the enthalpies of formation of 7-hydroxy and 8-hydroxy-alpha-tetralone. Similar calculations were done for 5-, 6, 7-, and 8-hydroxy-beta-tetralone, for which experimental work was not done.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6