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Density functional theory study on the thermodynamic properties of aminophenols
Author(s) -
Gomes José R. B.,
Da Silva Manuel A. V. Ribeiro
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20347
Subject(s) - homolysis , chemistry , density functional theory , bond dissociation energy , standard enthalpy of formation , dissociation (chemistry) , gas phase , thermodynamics , computational chemistry , quantum chemical , work (physics) , molecule , organic chemistry , radical , physics
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