首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Theoretical study on the protonation of bambus[6]uril
Authors:Petr Toman  Emanuel Makrlík and Petr Vaňura
Institution:(1) Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic;(2) Faculty of Environmental Sciences, Czech University of Life Sciences, Prague, Czech Republic;(3) Department of Analytical Chemistry, Institute of Chemical Technology, Prague, Czech Republic;
Abstract:

Abstract  

Quantum mechanical density functional theory (DFT) calculations were used to derive the most probable structures of the bambus6]uril·H3O+ and bambus6]uril·(H3O+)2 cationic complex species. In these two complexes, each of the considered H3O+ ions is bound by three strong linear hydrogen bonds to the three corresponding carbonyl oxygens of the parent macrocyclic receptor.
Keywords:
本文献已被 SpringerLink 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号