Thermodynamic properties of benzotriazole derivatives: An experimental and computational study

• Type: Article in International Scientific Journal
• Date: 2023

Authors

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

Journal

Title: Journal of Chemical Thermodynamics

Vol. 186

ISSN: 0021-9614

Publisher: Elsevier

Indexing

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Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8