| Registro completo |
| Provedor de dados: |
Nature Precedings
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| País: |
United Kingdom
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| 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
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| Autores: |
Sierra Rayne
Kaya Forest
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| Data: |
2010-11-10
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| Ano: |
2010
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| Palavras-chave: |
Chemistry
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| 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 <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.
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| Tipo: |
Manuscript
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| 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
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| Fonte: |
Nature Precedings
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| Direitos: |
Creative Commons Attribution 3.0 License
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