Data/hora: 11/06/2024 09:48:35

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