Crystallographic analysis of CO2 sorption state in seemingly nonporous molecular crystal of azacalix[4]arene tetramethyl ether exhibiting highly selective CO2 uptake
Crystallographic analysis of CO2 sorption state in seemingly nonporous molecular crystal of azacalix[4]arene tetramethyl ether exhibiting highly selective CO2 uptake
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DOI：
10.1039/c1ce06126g
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发表时间：
2012-01
期刊：
影响因子：
3.1
通讯作者：
H. Tsue;Hiroki Takahashi;Koichi Ishibashi;Rikako Inoue;S. Shimizu;D. Takahashi;R. Tamura
中科院分区：
文献类型：
--
作者：
H. Tsue;Hiroki Takahashi;Koichi Ishibashi;Rikako Inoue;S. Shimizu;D. Takahashi;R. Tamura
介绍了氮杂杯[4]芳烃四甲基醚的晶体结构和低温下的固-气吸附行为。氮杂杯[4]芳烃的单晶具有看似无孔的晶体结构，在N2，O2，Ar，CO2和CH 4等五种检测气体中表现出高度选择性的CO2吸收。单晶X射线晶体学分析成功地可视化了CO2吸附状态，其中氮杂杯[4]芳烃通过分子间CH/O相互作用与CO2接触。结合实验结果和理论计算的CO2吸附状态表明，所观察到的高选择性CO2主要是由分散力，连同分子筛效应控制。
Described are the crystal structures and solid–gas sorption behaviors of azacalix[4]arene tetramethyl ether at low temperatures. Single crystals of the azacalix[4]arene with a seemingly nonporous crystal architecture exhibited highly selective uptake of CO2 among five examined gases such as N2, O2, Ar, CO2, and CH4. Single crystal X-ray crystallographic analysis successfully visualized the CO2 sorption state in which the azacalix[4]arene contacted with CO2 through intermolecular CH/O-interactions. A combination of the experimental results and theoretical calculations on the CO2 sorption state demonstrated that the observed high selectivity for CO2 was mainly controlled by a dispersion force, together with a molecular sieving effect.