Experimental and computational thermochemistry of 1,4-benzodioxan and its 6-R derivatives

• Type: Article in International Scientific Journal
• Date: 2008

Authors

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

Journal

Title: Journal of Physical Chemistry A

Vol. 112

Pages: 7961-7968

ISSN: 1089-5639

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 8 Citations

Scopus - 7 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-003-WXQ

DOI: 10.1021/jp803579y

Abstract (EN): The derivatives of 1,4-benzodioxan are found widely spread in nature and have great biomedical importance. The present work reports ail experimental and Computational study on the thermochemistry of 1,4-benzodioxan and several of its 6-R derivatives in the gaseous phase, at T = 298.15 K. Our current results were obtained from measurements of combustion energies, at T = 298.15 K, using a static bomb calorimeter. The standard molar enthalpies of vaporization/sublimation were measured by Calvet microcalorimetry and corrected to T = 298.15 K. Additionally, estimates were performed of the enthalpies of formation of all the studied compounds in the gas phase, using DFT and other more accurate correlated calculations, together with appropriate isodesmic or homodesmic reactions. There is a reasonable agreement between computational and experimental results.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8