Thermodynamic properties of benzotriazole derivatives: An experimental and computational study

• Tipo: Artigo em Revista Científica Internacional
• Data: 2023

Autores

Silva, ALR (Autor) FCUP; Lima, ACMO (Autor) Outra; Maria D M C R Ribeiro da Silva (Autor) FCUP

Revista

Título: Journal of Chemical Thermodynamics

Vol. 186

ISSN: 0021-9614

Editora: Elsevier

Indexação

ISI Web of Knowledge - 1 Citação

Scopus - 1 Citação

Outras Informações

ID Authenticus: P-00Y-Z6Q

DOI: 10.1016/j.jct.2023.107140

Abstract (EN): A thermochemical study of 5-methyl-1H-benzotriazole and 5,6-dimethyl-1H-benzotriazole was carried out experimentally using calorimetric techniques and an effusion method. Parallel to that, a computational methodology was also applied. The massic energies of combustion and the enthalpies of sublimation were determined from static bomb combustion calorimetry and Knudsen mass-loss effusion method and/or high-temperature Calvet microcalorimetry, respectively. From these experimental data, the standard molar enthalpies of formation of the two benzotriazoles in the gaseous phase were derived. Additionally, the gas-phase enthalpies of formation of these benzotriazoles and other two methylated derivatives were calculated using the G3(MP2)// B3LYP level of theory. The data obtained allowed the study of the energetic effects associated with the presence of a methyl group in the benzotriazole structure and their comparison with identical effects in homocyclic molecules, namely benzene and naphthalene. The Gibbs energies of formation of the compounds in the crystalline and gaseous phases were also determined to assess their thermodynamic stability.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 8