Modeling pKa of the Brønsted Bases as an Approach to the Gibbs Energy of the Proton in Acetonitrile
Modeling pKa of the Brønsted Bases as an Approach to the Gibbs Energy of the Proton in Acetonitrile
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Basel: MDPI AG
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Language
English
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Basel: MDPI AG
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Contents
A simple but efficient computational approach to calculate pKa in acetonitrile for a set of phosphorus, nitrogen, and carbon bases was established. A linear function that describes relations between the calculated ΔG’a.sol(BH+) and pKa values was determined for each group of bases. The best model was obtained through the variations in the basis set...
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Full title
Modeling pKa of the Brønsted Bases as an Approach to the Gibbs Energy of the Proton in Acetonitrile
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TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9502073
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9502073
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ISSN
1422-0067,1661-6596
E-ISSN
1422-0067
DOI
10.3390/ijms231810576
