Dibenzofuran and methyldibenzofuran derivatives: assessment of thermochemical data

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

Authors

Vera L S Freitas (Author) FCUP; Jose R B Gomes (Author) Other; Maria D M C R Ribeiro da Silva (Author) FCUP

Journal

Title: Structural Chemistry

Vol. 24

Pages: 1923-1933

ISSN: 1040-0400

Publisher: Springer Nature

Indexing

ISI Web of Knowledge - 17 Citations

Scopus - 18 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-006-JB9

DOI: 10.1007/s11224-013-0272-7

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 11