Theoretical calculation pK a values of phthalhydrazide derivatives in its aqueous solutions

被引：4
|
作者：
Liu, Yanhong [1 ]
Fu, Yan [1 ]
Wang, Jing [1 ]
Xue, Bingchun [1 ]
Liu, Erbao [1 ]
机构：
[1] Shanxi Normal Univ, Sch Chem & Mat Sci, Linfen 041000, Shanxi, Peoples R China
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2017年 / 11卷 / 05期
关键词：
pK(a) value; phthalhydrazide derivative; calculate; reaction condition; LUMINOL RELATED-COMPOUNDS; HYDROGEN-PEROXIDE; CHEMILUMINESCENCE DETECTION; CORRELATION-ENERGY; PK(A) CALCULATIONS; DENSITY; ACIDS; MOLECULES; ELECTROCHEMILUMINESCENCE; NANOPARTICLES;
D O I：
10.1134/S1990793117050049
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The pK (a) 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 pK (a1) was influenced by structural modification as it varied between 0.47 and 6.99, and that pK (a2) was relatively less variable from 16.66 to 21.53. The high values of pK (a2) revealed that a strong alkaline solution was necessary for all chemiluminescent reactions of discussed phthalhydrazide derivatives.
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页码：722 / 728
页数：7
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