Publication Details |
| Category | Text Publication |
| Reference Category | Journals |
| DOI | 10.1016/S0009-2614(99)00134-7 |
| Title (Primary) | Gas-phase and solution-phase proton transfer to H2O analyzed by high-level ab initio quantum chemistry including complete basis set and Gaussian theory schemes |
| Author | Schüürmann, G. |
| Journal | Chemical Physics Letters |
| Year | 1999 |
| Department | OEC; COE |
| Volume | 302 |
| Page From | 471 |
| Page To | 479 |
| Language | englisch |
| Abstract | Free energies of the gas-phase proton transfer to H2O are calculated for H2O, formic acid, acetic acid, phenol and 3-chlorophenol using high-level quantum chemistry including DFT, CBS and Gaussian theory. The overall best agreement with experimental data within 8 kJ/mol is achieved by MP2//6-311+G(2d,2p) and DFT. For the aromatic compounds, G1 and G2 yield errors of 600–750 kJ/mol, which can be traced back to artefacts of MP4-level basis set corrections. Comparison with solution-phase pKa suggests that protonated water clusters are energetically significant for the dissociation in aqueous solution. |
| Persistent UFZ Identifier | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=8396 |
| Schüürmann, G. (1999): Gas-phase and solution-phase proton transfer to H2O analyzed by high-level ab initio quantum chemistry including complete basis set and Gaussian theory schemes Chem. Phys. Lett. 302 , 471 - 479 |
|