Density functional theory study on the thermodynamic properties of aminophenols
2004; Wiley; Volume: 101; Issue: 6 Linguagem: Inglês
10.1002/qua.20347
ISSN1097-461X
AutoresJosé R. B. Gomes, Manuel A. V. Ribeiro da Silva,
Tópico(s)Advanced Chemical Physics Studies
ResumoAbstract Density Functional Theory was used to investigate several gas‐phase thermodynamic parameters of the o ‐, m ‐, and p ‐aminophenol isomers. Within the DFT approach, the B3LYP method and the 6‐31G(d) and 6‐311+G(2d,2p) basis sets were used to compute standard enthalpies of formation. Calculated data are in excellent agreement with the experimental work of Nuñez et al. [J Chem Thermodyn 1996, 18, 575–579] but differs significantly from the values of Sabbah et al. [Can J Chem 1996, 74, 500–507]. In this work, other properties such as homolytic O‐H and N‐H bond dissociation energies, gas‐phase acidities, and proton or electron affinities were also obtained and confirm the few experimental results available for these properties in these kind of compounds, except the O‐H homolytic dissociation energy of 2‐aminophenol. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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