Thermodynamic properties of quinoxaline-1,4-dioxide derivatives: A combined experimental and computational study

• Tipo: Artigo em Revista Científica Internacional
• Data: 2004

Autores

da Silva, MDMCR (Autor) FCUP; Gomes, JRB (Autor) Outra; Goncalves, JM (Autor) FCUP; Sousa, EA (Autor) Outra; Pandey, S (Autor) Outra; Acree, WE (Autor) Outra

Revista

Título: Journal of Organic Chemistry

Vol. 69

Páginas: 2785-2792

ISSN: 0022-3263

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 27 Citações

Scopus - 26 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-000-ASK

DOI: 10.1021/jo035695b

Abstract (EN): The mean (N-O) bond dissociation enthalpies were derived for three 2-methyl-3-(R)-quinoxaline 1,4-dioxide (1) derivatives, with R = methyl (1a), ethoxycarbonyl (1b), and benzyl (1c). The standard molar enthalpies of formation in the gaseous state at T = 298.15 K for the three 1 derivatives were determined from the enthalpies of combustion of the crystalline solids and their enthalpies of sublimation. In parallel, accurate density functional theory-based calculations were carried out in order to estimate the gas-phase enthalpies of formation for the corresponding quinoxaline derivatives. Also, theoretical calculations were used to obtain the first and second N-O dissociation enthalpies. These dissociation enthalpies are in excellent agreement with the experimental results herewith reported.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 8