| Autor: |
Parashar, Shivam, Jha, Prateek K. |
| Rok vydání: |
2020 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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