Stable conformations of 12‐crown‐O3N and its Li+ complex in aqueous solution
Stable conformations of 12‐crown‐O3N and its Li+ complex in aqueous solution
复制标题
12-冠-O3N及其Li+配合物在水溶液中的稳定构象
DOI：
10.1002/jcc.10110
复制
发表时间：
2002
影响因子：
3
通讯作者：
H. Tsukube
中科院分区：
文献类型：
--
作者：
K. Hori;Nobumitsu Dou;Katsuhiko Okano;Ai Ohgami;H. Tsukube
研究了12-冠醚-O3 N及其锂配合物在水溶液中的稳定构象。为了计算12-冠醚-O3 N及其Li+络合物构象的自由能差，我们的程序是使用两个程序，CONFLEX和BOSS。前者生成构象异构体，后者计算两种构象异构体在水溶液中的溶剂化自由能之差。证实了本方法适用于解决12-冠醚-O3 N在水溶液中最稳定构象的问题。计算结果表明，构象在真空中的稳定性顺序不同于在水溶液中的顺序。还证实了溶剂沃茨与Li+的配位几何形状根据阳离子与冠环之间的距离而变化。© 2002 Wiley Periodicals，Inc. J Comput Chem 23：1226-1235，2002
Stable conformations of 12‐crown‐O3N and its Li complexes in aqueous solution were investigated. To calculate the free energy differences of conformers of 12‐crown‐O3N and its Li+ complex, our procedure was to make use of two programs, CONFLEX and BOSS. The former generates conformers, and the latter calculates the differences in free energy of solvation between two conformers in aqueous solution. It was confirmed that the present procedure is applicable in solving the question of what is the most stable conformation of 12‐crown‐O3N in aqueous solution. Results of the calculations suggest that the order of stability for conformers in a vacuum is different from that in aqueous solution. It was also confirmed that the coordination geometry of solvent waters to Li+ changes depending on the distance between the cation and the crown ring. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1226–1235, 2002