基于密度泛函理论研究锂-冠醚复合物的结构和热力学参数

赵岩,敖银勇,陈建,宋宏涛,黄玮,彭静

Density Functional Theory Studies of the Structures and Thermodynamic Parameters of Li+-Crown Ether Complexes

Yan ZHAO,Yin-Yong AO,Jian CHEN,Hong-Tao SONG,Wei HUANG,Jing PENG

图2 锂-冠醚复合物优势构象的示意图(298.15 K,气相)

Fig 2 Optimized structures for Li+ complexes with substituted crown ethers (298.15 K, gas phase)