Calix[4]arene-p-sulfonic acid hydrates [CH2(OH)C6H2SO3H]4•nH2O (n = 6, 8, 9,
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- 作者：T. S. Zyubina ; L. V. Shmygleva ; R. V. Pisarev ; A. S. Zyubin…
- 关键词：Key wordscalix[4]arene ; p ; sulfonic acid ; polyhydrates ; quantum chemical calculations ; methods B3LYP/6 ; 31G** ; PBE/PAW ; PW91/PAW ; proton transfer
- 刊名：Russian Chemical Bulletin
- 出版年：2015
- 出版时间：November 2015
- 年：2015
- 卷：64
- 期：11
- 页码：2632-2641
- 全文大小：492 KB
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Chemistry
Organic Chemistry
Inorganic Chemistry
Russian Library of Science - 出版者：Springer New York
- ISSN：1573-9171
- 卷排序：64
文摘
The cluster structures of calix[4]arene-p-sulfonic acid hydrates [CH2(OH)C6H2SO3H]4•nH2O (n = 6, 8, 9, 10, 12) and the activation barriers to proton migration in them were studied as functions of the number of water molecules (n) within the framework of the density functional theory using the gradient-corrected methods PBE/PAW and B3LYP/6-31G** in the cluster approximation. The average attachment energy of a water molecule calculated for calix[4]arenep-sulfonic acid polyhydrates is 0.5—0.7 eV, while the calculated activation barriers to proton transfer are close to experimental values (0.2—0.4 eV) and depend on the number of water molecules per SO3H group.