R. Notario
Dec 12, 2000
Citations
0
Influential Citations
6
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract A theoretical ab initio and DFT study on the ionization of the acidic sites of 4-hydroxybenzoic acid, in the gas phase and in aqueous solution, has been carried out. In aqueous solution, the studied compound behaves as a benzoic acid, the deprotonation occurring in the carboxylic group, while in the gas phase, deprotonation takes place in the phenolic group, i.e. the studied compound behaves as a phenol in the gas phase.