Solvent Polarity/Polarizability Parameters: A Study of Catalan’s <i>SPP</i><sup>N</sup>, Using Computationally Derived Molecular Properties, and Comparison with <i>π</i>* and <i>E</i><sub>T</sub>(30)
Catalan’s <i>SPP</i><sup>N</sup>, a measure of solvent polarity/polarizability has been analysed in terms of molecular properties derived from computational chemistry. The results show that <i>SPP</i><sup>N</sup> correlates positively with the molecula...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-02-01
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| Series: | Liquids |
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| Online Access: | https://www.mdpi.com/2673-8015/4/1/8 |
| _version_ | 1797240304773890048 |
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| author | W. Earle Waghorne |
| author_facet | W. Earle Waghorne |
| author_sort | W. Earle Waghorne |
| collection | DOAJ |
| description | Catalan’s <i>SPP</i><sup>N</sup>, a measure of solvent polarity/polarizability has been analysed in terms of molecular properties derived from computational chemistry. The results show that <i>SPP</i><sup>N</sup> correlates positively with the molecular dipole moment and quadrupolar amplitude and negatively with the molecular polarizability. These correlations are shared with Kamet and Taft’s <i>π</i>* and Reichardt and Dimroth’s <i>E</i><sub>T</sub>(30). Thus, one can associate the solvent polarity with non-specific interactions involving the permanent charges on solvent molecules. It is also noted that the opposite correlations, all three parameters increasing with increasing solvent polarity but decreasing with increasing solvent polarizability, creates an ambiguity in their use, for example, in linear free energy relationships. |
| first_indexed | 2024-04-24T18:05:19Z |
| format | Article |
| id | doaj.art-de6785cbb91042c5803392ebf206c154 |
| institution | Directory Open Access Journal |
| issn | 2673-8015 |
| language | English |
| last_indexed | 2024-04-24T18:05:19Z |
| publishDate | 2024-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Liquids |
| spelling | doaj.art-de6785cbb91042c5803392ebf206c1542024-03-27T13:51:28ZengMDPI AGLiquids2673-80152024-02-014116317010.3390/liquids4010008Solvent Polarity/Polarizability Parameters: A Study of Catalan’s <i>SPP</i><sup>N</sup>, Using Computationally Derived Molecular Properties, and Comparison with <i>π</i>* and <i>E</i><sub>T</sub>(30)W. Earle Waghorne0UCD School of Chemistry, University College Dublin, D04 V1W8 Dublin, IrelandCatalan’s <i>SPP</i><sup>N</sup>, a measure of solvent polarity/polarizability has been analysed in terms of molecular properties derived from computational chemistry. The results show that <i>SPP</i><sup>N</sup> correlates positively with the molecular dipole moment and quadrupolar amplitude and negatively with the molecular polarizability. These correlations are shared with Kamet and Taft’s <i>π</i>* and Reichardt and Dimroth’s <i>E</i><sub>T</sub>(30). Thus, one can associate the solvent polarity with non-specific interactions involving the permanent charges on solvent molecules. It is also noted that the opposite correlations, all three parameters increasing with increasing solvent polarity but decreasing with increasing solvent polarizability, creates an ambiguity in their use, for example, in linear free energy relationships.https://www.mdpi.com/2673-8015/4/1/8solvent parameterspolaritypolarizability<i>E</i><sub>T</sub>(30)Catalan <i>SPP</i>computational chemistry |
| spellingShingle | W. Earle Waghorne Solvent Polarity/Polarizability Parameters: A Study of Catalan’s <i>SPP</i><sup>N</sup>, Using Computationally Derived Molecular Properties, and Comparison with <i>π</i>* and <i>E</i><sub>T</sub>(30) Liquids solvent parameters polarity polarizability <i>E</i><sub>T</sub>(30) Catalan <i>SPP</i> computational chemistry |
| title | Solvent Polarity/Polarizability Parameters: A Study of Catalan’s <i>SPP</i><sup>N</sup>, Using Computationally Derived Molecular Properties, and Comparison with <i>π</i>* and <i>E</i><sub>T</sub>(30) |
| title_full | Solvent Polarity/Polarizability Parameters: A Study of Catalan’s <i>SPP</i><sup>N</sup>, Using Computationally Derived Molecular Properties, and Comparison with <i>π</i>* and <i>E</i><sub>T</sub>(30) |
| title_fullStr | Solvent Polarity/Polarizability Parameters: A Study of Catalan’s <i>SPP</i><sup>N</sup>, Using Computationally Derived Molecular Properties, and Comparison with <i>π</i>* and <i>E</i><sub>T</sub>(30) |
| title_full_unstemmed | Solvent Polarity/Polarizability Parameters: A Study of Catalan’s <i>SPP</i><sup>N</sup>, Using Computationally Derived Molecular Properties, and Comparison with <i>π</i>* and <i>E</i><sub>T</sub>(30) |
| title_short | Solvent Polarity/Polarizability Parameters: A Study of Catalan’s <i>SPP</i><sup>N</sup>, Using Computationally Derived Molecular Properties, and Comparison with <i>π</i>* and <i>E</i><sub>T</sub>(30) |
| title_sort | solvent polarity polarizability parameters a study of catalan s i spp i sup n sup using computationally derived molecular properties and comparison with i π i and i e i sub t sub 30 |
| topic | solvent parameters polarity polarizability <i>E</i><sub>T</sub>(30) Catalan <i>SPP</i> computational chemistry |
| url | https://www.mdpi.com/2673-8015/4/1/8 |
| work_keys_str_mv | AT wearlewaghorne solventpolaritypolarizabilityparametersastudyofcatalansisppisupnsupusingcomputationallyderivedmolecularpropertiesandcomparisonwithipiandieisubtsub30 |