Trends in pKa Values for polyprotic carboxylic acids
Shivam Parashar, Prateek K. Jha
TL;DR
This study reports pKa values for linear acrylic acid oligomers, revealing how chain length and position of COOH groups influence acidity, with implications for understanding polyprotic carboxylic acids.
Contribution
It provides new pKa data for acrylic acid oligomers using advanced computational methods, highlighting how chain length and group position affect acidity.
Findings
pKa decreases with increasing chain length
End groups have higher pKa than central groups
Chain length influences acidity trends
Abstract
In this work we have reported the pKa values for straight chain (without branches) oligomers of Acrylic acid using CBS-QB3 gas phase energies with solvation free energies from CPCM/HF 6-31G(d) and SMD/B3LYP (2df,p). We have found that the negative log of the first acid dissociation constant decreases with the chain length. Within a chain, the microscopic pKa for the COOH groups present at the end of the chain is maximum and minimum for centrally located COOH groups.
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Taxonomy
TopicsFree Radicals and Antioxidants · Chemistry and Chemical Engineering · Process Optimization and Integration