Thermochemistry of amino-1,2,4-triazole derivatives

• Tipo: Artigo em Revista Científica Internacional
• Data: 2024

Autores

Amaral, LMPF (Autor) FCUP; Carvalho, TMT (Autor) Outra; Maria D M C R Ribeiro da Silva (Autor) FCUP

Revista

Título: Journal of Thermal Analysis and Calorimetry

Vol. 150

Páginas: 6899-6907

ISSN: 1388-6150

Editora: Springer Nature

Indexação

ISI Web of Knowledge - 3 Citações

Scopus - 0 Citações

Outras Informações

ID Authenticus: P-010-C6E

DOI: 10.1007/s10973-024-13161-0

Abstract (EN): The present work is focused on determining the enthalpy of formation of several derivatives of amino-1,2,4-triazoles. Experimentally, the enthalpies of formation of the crystalline phase and the enthalpies of sublimation of 3-amino- and 3,5-diamino-1H-1,2,4-triazole were derived, respectively, from static-bomb combustion calorimetry and Calvet microcalorimetry or Knudsen effusion measurements. For 4-amino-4H-1,2,4-triazole, only the enthalpy of sublimation was measured. Gas-phase standard molar enthalpies of formation were also estimated using theoretical calculations performed with the G3(MP2) composite approach. The very good agreement of these estimates with the experimental results, support the extension of this study to the estimate of this property for the remaining compounds not studied experimentally. The results obtained are interpreted in terms of structural contributions.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 9