Email this article Theoretical calculation pKa values of phthalhydrazide derivatives in its aqueous solutions
- Authors: Liu Y.1, Fu Y.1, Wang J.1, Xue B.1, Liu E.1
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Affiliations:
- School of Chemistry and Materials Science
- Issue: Vol 11, No 5 (2017)
- Pages: 722-728
- Section: Structure of Chemical Compounds. Spectroscopy
- URL: https://journals.rcsi.science/1990-7931/article/view/199611
- DOI: https://doi.org/10.1134/S1990793117050049
- ID: 199611
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Abstract
The pKa values of some phthalhydrazide derivatives were calculated using ab initio and two density functional methods to obtain information about their reaction conditions. The results showed that pKa1 was influenced by structural modification as it varied between 0.47 and 6.99, and that pKa2 was relatively less variable from 16.66 to 21.53. The high values of pKa2 revealed that a strong alkaline solution was necessary for all chemiluminescent reactions of discussed phthalhydrazide derivatives.
About the authors
Yanhong Liu
School of Chemistry and Materials Science
Email: bcxue@sxnu.edu.cn
China, Linfen, Shanxi Province, 041000
Yan Fu
School of Chemistry and Materials Science
Email: bcxue@sxnu.edu.cn
China, Linfen, Shanxi Province, 041000
Jing Wang
School of Chemistry and Materials Science
Email: bcxue@sxnu.edu.cn
China, Linfen, Shanxi Province, 041000
Bingchun Xue
School of Chemistry and Materials Science
Author for correspondence.
Email: bcxue@sxnu.edu.cn
China, Linfen, Shanxi Province, 041000
Erbao Liu
School of Chemistry and Materials Science
Email: bcxue@sxnu.edu.cn
China, Linfen, Shanxi Province, 041000
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