南京大学学报(自然科学版) ›› 2018, Vol. 54 ›› Issue (1): 212–.
• • 上一篇
孟祥军*，石 瑾，赵红丽，李亚文
Meng Xiangjun*，Shi Jin，Zhao Hongli，Li Yawen
摘要： 采用CCSD//M06/6－31＋＋G**理论方法系统研究了三元配合物[Zn(Glym)(H2O)n]2＋的结构和性质．气相模型下得到的结果为：(1)1个O，O双啮型两性甘氨酸分子比1个N，O双啮型中性甘氨酸分子的配位能力强9.7 kJ·mol－1，比2个水分子强55.0 kJ·mol－1；(2)O，O双啮型两性甘氨酸优先与Zn2＋配位，结合能为－810.4 kJ·mol－1；增加的前2个水分子与Zn2＋直接配位最稳定；第3个水分子则插入到甘氨酸O原子和Zn2＋之间得到最稳定结构；然后第4和第5个水分子继续和Zn2＋配位．液相模型下的构型结构与气相结果近似，能量次序与气相结果相同．
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