Dibenzofuran and methyldibenzofuran derivatives: assessment of thermochemical data
authors Freitas, VLS; Gomes, JRB; da Silva, MDMCR
nationality International
journal STRUCTURAL CHEMISTRY
author keywords Enthalpy of transition phase; Enthalpy of formation; G3(MP2)//B3LYP calculations; Electronic properties; Calorimetric techniques; Methylbenzofuran derivatives
keywords DIFFERENTIAL SCANNING CALORIMETERS; THERMODYNAMIC PROPERTIES; VAPOR-PRESSURES; O BOND; ENTHALPIES; SUBLIMATION; CALIBRATION; COMBUSTION; ENERGETICS; DENSITY
abstract Thermochemical data of dibenzofuran, a compound of considerable industrial and environmental significance, obtained from experimental calorimetric and computational techniques are reported in this work. The enthalpy of fusion, (19.4 +/- 1.0) kJ mol(-1), at the temperature of fusion, (355.52 +/- 0.02) K, was determined by differential scanning calorimetry measurements of dibenzofuran. From the standard (p degrees = 0.1 MPa) molar enthalpies of formation of crystalline dibenzofuran, (-29.2 +/- 3.8) kJ mol(-1), and of sublimation, (84.5 +/- 1.0) kJ mol(-1), determined at T = 298.15 K by static bomb combustion calorimetry and by vacuum drop microcalorimetry, respectively, it was possible to calculate the enthalpy of formation of the gaseous compound, (55.0 +/- 3.9) kJ mol(-1), at the same temperature. The enthalpy of formation in the gaseous phase was also determined from G3(MP2)//B3LYP calculations. The same computational strategy was employed in the calculation of the standard molar enthalpies of formation, at T = 298.15 K, in the gas-phase, of single methylated derivatives of benzofuran and dibenzofuran.
publisher SPRINGER/PLENUM PUBLISHERS
issn 1040-0400
year published 2013
volume 24
issue 6
beginning page 1923
ending page 1933
digital object identifier (doi) 10.1007/s11224-013-0272-7
web of science category Chemistry, Multidisciplinary; Chemistry, Physical; Crystallography
subject category Chemistry; Crystallography
unique article identifier WOS:000328326800015
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journal impact factor 2.019
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