The experimental and calculational thermochemistry of 1,2,4,5-benzenetetracarboxylic dianhydride: Is this 10 pi multiring species aromatic?

• Type: Article in International Scientific Journal
• Date: 2007

Authors

Agostinha A R Matos (Author) FCUP; Margarida S Miranda (Author) Other; Susana M M Pereira (Author) Other; Victor M F Morais (Author) ICBAS; Joel F Liebman (Author) Other

Journal

Title: Journal of Physical Chemistry A

Vol. 111

Pages: 7181-7188

ISSN: 1089-5639

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 9 Citations

Scopus - 8 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-004-88D

DOI: 10.1021/jp071625n

Abstract (EN): The standard (p degrees = 0.1 MPa) molar enthalpy of formation of 1,2,4,5-benzenetetracarboxylic dianhydride in the gaseous phase, -826.8 +/- 3.1 kJ mol(-1), was derived from the standard molar enthalpy of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry and the standard molar enthalpy of sublimation, at T = 298.15 K, measured by Calvet microcalorimetry. In addition, density functional theory calculations have been performed with the B3LYP, MPW1B95, and B3PW91 density functionals and the cc-pVTZ basis set for 1,2,4,5-benzenetetracarboxylic dianhydride and 1,2,4,5-benzenetetracarboxylic diimide. Nucleus-independent chemical shifts calculations show that the aromaticity is restricted to the benzenic ring in both compounds even though they are formally 10 pi polynuclear species.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8