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Gas-Phase Thermodynamic Properties of Dichlorophenols Determined from Density Functional Theory Calculations

2003; American Chemical Society; Volume: 107; Issue: 6 Linguagem: Inglês

10.1021/jp026707k

1520-5215

José R. B. Gomes, Manuel A. V. Ribeiro da Silva,

Chemical Thermodynamics and Molecular Structure

Density functional theory has been used to investigate gas-phase thermodynamic properties of phenol and dichlorophenols. Molecular geometries, energies, and vibrational frequencies were computed at the B3LYP and BP86 levels of theory. At T = 298.15 K, calculated standard enthalpies of formation are in excellent agreement with experimental data. The average deviation between calculated and experimental values is of about 2.3 kJ/mol, and in some cases, theoretical values fall within experimental uncertainty. Other properties for which only a few experimental results were available in the literature were also calculated, namely, O−H homolytic bond dissociation energies, gas-phase acidities, ionization energies, and proton and electron affinities.