Calorimetric and computational study of 2H-1, 4-benzoxazin-3(4H)-one and of related species

• Type: Article in International Scientific Journal
• Date: 2006

Authors

Matos, MAR (Author) FCUP; Miranda, MS (Author) Other; Morais, VMF (Author) ICBAS; Liebman, JF (Author) Other

Journal

Title: Molecular Physics

Vol. 104 No. 22-24

Pages: 1833-1841

ISSN: 0026-8976

Publisher: Taylor & Francis

Indexing

ISI Web of Knowledge - 7 Citations

Scopus - 7 Citations

Scientific classification

FOS: Natural sciences > Physical sciences

Other information

Authenticus ID: P-004-K51

DOI: 10.1080/00268970600571302

Abstract (EN): The standard molar enthalpy of formation in the gas phase of 2H-1,4-benzoxazin-3(4H)-one was derived from the standard energy of combustion determined by static bomb combustion calorimetry in oxygen atmosphere and from the standard sublimation enthalpy determined by Calvet microcalorimetry. In addition, we report the results of a systematic theoretical study of the keto and enol tautomers in benzoxazinones and diones using density functional theory. The keto tautomers are computed to be more stable than the enols. Tautomerization energies are reported.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9