Modelling the correlation between molecular electrostatic potential and pKa on sets of carboxylic acids, phenols and anilines
Calculations of molecular electrostatic potential were correlated with experimental pKa values for different sets of acidic molecules (carboxylic acids, phenols, and anilines) to obtain linear relationships of variable quality. A single tri-parameter model function was constructed to describe the pK...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Slovenian Chemical Society
2017-09-01
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| Series: | Acta Chimica Slovenica |
| Subjects: | |
| Online Access: | https://journals.matheo.si/index.php/ACSi/article/view/2962 |
| _version_ | 1811336929535328256 |
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| author | Miha Virant Sara Drvarič Talian Črtomir Podlipnik Barbara Hribar-Lee |
| author_facet | Miha Virant Sara Drvarič Talian Črtomir Podlipnik Barbara Hribar-Lee |
| author_sort | Miha Virant |
| collection | DOAJ |
| description | Calculations of molecular electrostatic potential were correlated with experimental pKa values for different sets of acidic molecules (carboxylic acids, phenols, and anilines) to obtain linear relationships of variable quality. A single tri-parameter model function was constructed to describe the pKa dependence on MEP maxima together with two automatically generated molecular descriptors, namely the counts of carboxylic acid and amine functional groups. |
| first_indexed | 2024-04-13T17:46:44Z |
| format | Article |
| id | doaj.art-1eda5d8ea0d8468dac4e09b1c9fec79a |
| institution | Directory Open Access Journal |
| issn | 1318-0207 1580-3155 |
| language | English |
| last_indexed | 2024-04-13T17:46:44Z |
| publishDate | 2017-09-01 |
| publisher | Slovenian Chemical Society |
| record_format | Article |
| series | Acta Chimica Slovenica |
| spelling | doaj.art-1eda5d8ea0d8468dac4e09b1c9fec79a2022-12-22T02:36:55ZengSlovenian Chemical SocietyActa Chimica Slovenica1318-02071580-31552017-09-0164356056310.17344/acsi.2016.2962451Modelling the correlation between molecular electrostatic potential and pKa on sets of carboxylic acids, phenols and anilinesMiha Virant0Sara Drvarič Talian1Črtomir Podlipnik2Barbara Hribar-Lee3Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, SI-1000 Ljubljana, SloveniaNational Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, SloveniaFaculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, SI-1000 Ljubljana, SloveniaFaculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, SI-1000 Ljubljana, SloveniaCalculations of molecular electrostatic potential were correlated with experimental pKa values for different sets of acidic molecules (carboxylic acids, phenols, and anilines) to obtain linear relationships of variable quality. A single tri-parameter model function was constructed to describe the pKa dependence on MEP maxima together with two automatically generated molecular descriptors, namely the counts of carboxylic acid and amine functional groups.https://journals.matheo.si/index.php/ACSi/article/view/2962molecular electrostatic potentialpKaquantum mechanical calculationsmultivariable linear regression |
| spellingShingle | Miha Virant Sara Drvarič Talian Črtomir Podlipnik Barbara Hribar-Lee Modelling the correlation between molecular electrostatic potential and pKa on sets of carboxylic acids, phenols and anilines Acta Chimica Slovenica molecular electrostatic potential pKa quantum mechanical calculations multivariable linear regression |
| title | Modelling the correlation between molecular electrostatic potential and pKa on sets of carboxylic acids, phenols and anilines |
| title_full | Modelling the correlation between molecular electrostatic potential and pKa on sets of carboxylic acids, phenols and anilines |
| title_fullStr | Modelling the correlation between molecular electrostatic potential and pKa on sets of carboxylic acids, phenols and anilines |
| title_full_unstemmed | Modelling the correlation between molecular electrostatic potential and pKa on sets of carboxylic acids, phenols and anilines |
| title_short | Modelling the correlation between molecular electrostatic potential and pKa on sets of carboxylic acids, phenols and anilines |
| title_sort | modelling the correlation between molecular electrostatic potential and pka on sets of carboxylic acids phenols and anilines |
| topic | molecular electrostatic potential pKa quantum mechanical calculations multivariable linear regression |
| url | https://journals.matheo.si/index.php/ACSi/article/view/2962 |
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