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- W4287705020 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." @default.
- W4287705020 created "2022-07-26" @default.
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- W4287705020 date "2020-07-26" @default.
- W4287705020 modified "2023-09-26" @default.
- W4287705020 title "Trends in pKa Values for polyprotic carboxylic acids" @default.
- W4287705020 doi "https://doi.org/10.48550/arxiv.2007.13070" @default.
- W4287705020 hasPublicationYear "2020" @default.
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