论文标题
多代羧酸的PKA值的趋势
Trends in pKa Values for polyprotic carboxylic acids
论文作者
论文摘要
在这项工作中，我们报告了使用CBS-QB3气相能量的丙烯酸的PKA值（无分支）的丙烯酸寡聚物，并具有来自CPCM/HF 6-31G（D）和SMD/B3lyp（2DF，2DF）的溶剂化自由能。我们发现，第一个酸解离常数的负log随链长度降低。在链中，链末端的COOH基团的微观PKA最大，最小的COOH基团。
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.
