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
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赵岩,敖银勇,陈建,宋宏涛,黄玮,彭静
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Density Functional Theory Studies of the Structures and Thermodynamic Parameters of Li+-Crown Ether Complexes
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Yan ZHAO,Yin-Yong AO,Jian CHEN,Hong-Tao SONG,Wei HUANG,Jing PENG
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| 表8 不同功能化基团修饰的环己基并-15-冠-5络合锂离子的热力学参数(298.15 K,气相) |
| Table 8 Thermodynamic parameters for the B15C5-Li+ complexes with different functional groups (298.15 K, gas phase) |
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| System | ΔUg/(kJ?mol-1) | ΔHg/(kJ?mol-1) | ΔGg/(kJ?mol-1) | ΔSg/(kJ?mol-1?K-1) | | B15C5 | -425.0 | -427.5 | -389.0 | -0.129 | | 3-CH3-B15C5 | -424.5 | -427.1 | -382.7 | -0.149 | | 3-C2H5-B15C5 | -408.6 | -411.1 | -367.2 | -0.148 | | 3-C3H7-B15C5 | -408.6 | -411.1 | -368.9 | -0.141 | | 3-C4H9-B15C5 | -409.1 | -411.6 | -369.3 | -0.142 | | 4-CH3-B15C5 | -429.1 | -431.7 | -392.7 | -0.131 | | 4-C2H5-B15C5 | -430.8 | -433.3 | -394.4 | -0.131 | | 4-C3H7-B15C5 | -431.7 | -434.2 | -394.0 | -0.134 | | 4-C4H9-B15C5 | -431.7 | -434.2 | -395.2 | -0.131 | | 4-Br-B15C5 | -413.2 | -415.7 | -377.2 | -0.129 | | 4-CH3O-B15C5 | -431.7 | -434.2 | -394.8 | -0.131 | | 4-CH3S-B15C5 | -427.9 | -430.4 | -389.8 | -0.136 | | 4-C4H9S-B15C5 | -430.8 | -433.3 | -391.9 | -0.138 | | 4-CH3COO-B15C5 | -438.4 | -440.5 | -403.2 | -0.125 | | 4-NO2-B15C5 | -392.3 | -394.8 | -357.1 | -0.127 | | 4-NH2-B15C5 | -436.7 | -439.6 | -401.5 | -0.128 |
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