Parameterization of the IEF PCM model for calculating solvation energies in <italic>N</italic>-methylpyrrolidone solution.
In: Physics & Chemistry of Liquids, 2024-02-24, S. 1-8
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Zugriff:
Theoretical modelling of N -methylpyrrolidone (NMP) solutions, using a polarisable continuum model (IEFPCM), has been carried out with the aim to find the optimal value of a model parameter, a so-called scaling factor (α) for NMP, which should afford an improved modelling of various N -methylpyrrolidone solutions. Our working protocol comprised evaluations of the Gibbs free energy for the dissociation reaction of a set of 22 acids, employing the B2PLYP-D2/6–311+G**//B3LYP/6–31+G* approach, which were then used to calculate the acidity indices by considering the solvation energy at various values of α within the IEFPCM model. The optimal value of α for the N -methylpyrrolidone solvent has been found to amount to 1.40. [ABSTRACT FROM AUTHOR]
Titel: |
Parameterization of the IEF PCM model for calculating solvation energies in <italic>N</italic>-methylpyrrolidone solution.
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Autor/in / Beteiligte Person: | Bobkov, Alexander S. ; Orlyuk, Yuliya A. ; Vitovskaya, Olesya P. ; Vitkovskaya, Nadezhda M. |
Zeitschrift: | Physics & Chemistry of Liquids, 2024-02-24, S. 1-8 |
Veröffentlichung: | 2024 |
Medientyp: | academicJournal |
ISSN: | 0031-9104 (print) |
DOI: | 10.1080/00319104.2024.2321623 |
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