I did an experiment in a specific solvent 1:3 (methanol : water) ratio. I want to calculate the optimized geometry of the molecule in the same concentration of solvent using PCM as implemented in gaussian g09.
Mr. Shekar,
you sould calculate how much is the dielectric constant of this solvent mixture, and the value is your input parameter optimizingvia PCM approach.
Please find the background of the polarizable continuum model in
1. J. Tomasi, B. Mennucci, R. Cammi (2005). "Quantum Mechanical Continuum Solvation Models." Chem. Rev. 105(8): 2999-3094
If you need to account a specific soluite solvent interactions with participation of both type solvent molecules, than you may utilized the mixed-solvation approach also possible to optimize with Gaussian 09. Please find the paper 2 for this approach:
2. Macromolecular ensembles of cyclodextrin crystallohydrates and clathrates – experimental and theoretical gas – and condense phase study, International Journal of Biological Macromolecules, 64, 2014, 383-391, B. Ivanova, M. Spiteller
Thank you Dr. Ivanova for replying. I am going through the papers which you have suggested on solvation using PCM.
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