Data/hora: 13/06/2024 23:28:10

Provedor de dados: | 17
País: | United Kingdom
Título: | Comparative study on the gas to solution phase solvation free energies of model combustion flue gas compounds (N~2~, O~2~, CO~2~, H~2~O, SO~2~, and CO) in 178 organic solvents using the IEFPCM-UFF, CPCM, and SMD implicit solvent models at the Gaussian-4 (G4) level of theory
Autores: | Sierra Rayne; Kaya Forest.
Data: | 2010-11-10
Ano: | 2010
Palavras-chave: | Chemistry.
Resumo: | Gas to solution phase Gibbs free energies of solvation at 298.15 K for transfer of six representative combustion flue gas compounds (N~2~, O~2~, CO~2~, H~2~O, SO~2~, and CO) were calculated at the Gaussian-4 (G4) level of theory using the IEFPCM-UFF, CPCM, and SMD implicit solvent models for 178 organic solvents. The IEFPCM-UFF and CPCM models yield similar free energies of solvation for all six compounds in each of the solvents considered, having maximum absolute intra-solvent deviations &amp;#x3c;1.6 kJ mol^-1^. Substantial free energy of solvation differences were observed between the IEFPCM-UFF/CPCM and SMD models, with maximum absolute intra-solvent deviations up to 45.5 kJ mol^-1^. The IEFPCM-UFF and CPCM models displayed strong free energy of solvation correlations with the solvent dielectric constant for each compound, whereas the SMD model exhibits a significantly more variable free energy of solvation relationship with the solvent dielectric constant.
Tipo: | Manuscript

Identificador:

http://precedings.nature.com/documents/5227/version/1

oai:nature.com:10.1038/npre.2010.5227.1

http://dx.doi.org/10.1038/npre.2010.5227.1

Fonte: | Nature Precedings
Fonte: | Creative Commons Attribution 3.0 License