Abstract (EN):
The standard (p degrees = 0.1 MPa) molar enthalpy of formation P-tetralone was measured, at T = 298.15 K, by static bomb calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, was obtained using Calvet microcalorimetry. These values were used to derive the standard molar enthalpy of formation of the compound in the gaseous phase, at T = 298.15 K, -(75.2 +/- 2.5) kJ . mol(-1). Additionally, high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy function with extended basis sets and more accurate correlated computational techniques of the MCCM/3 suite have been performed.
Language:
English
Type (Professor's evaluation):
Scientific
Contact:
marmatos@fc.up.pt
No. of pages:
6