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[1]孟祥军*,石 瑾,赵红丽,等. 锌(Ⅱ)-甘氨酸-水三元配合物结构和性质的理论研究[J].南京大学学报(自然科学),2018,54(1):212.[doi:10.13232/j.cnki.jnju.2018.01.023]
 Meng Xiangjun*,Shi Jin,Zhao Hongli,et al. Theoretical study on structure and properties of ternary complexes [Zn(Glym)(H2O)n]2+[J].Journal of Nanjing University(Natural Sciences),2018,54(1):212.[doi:10.13232/j.cnki.jnju.2018.01.023]
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 锌(Ⅱ)-甘氨酸-水三元配合物结构和性质的理论研究()
     

《南京大学学报(自然科学)》[ISSN:0469-5097/CN:32-1169/N]

卷:
54
期数:
2018年第1期
页码:
212
栏目:
出版日期:
2018-02-01

文章信息/Info

Title:
 Theoretical study on structure and properties of ternary complexes [Zn(Glym)(H2O)n]2+
作者:
 孟祥军*石 瑾赵红丽李亚文
 唐山师范学院化学系,唐山,063000
Author(s):
 Meng Xiangjun*Shi JinZhao HongliLi Yawen
 Department of Chemistry,Tangshan Normal University,Tangshan,063000,China
关键词:
 三元配合物甘氨酸金属离子水分子配位能力构 型
Keywords:
 ternary complexglycinemetal ironwatercoordination abilityconformation
分类号:
O641
DOI:
10.13232/j.cnki.jnju.2018.01.023
文献标志码:
A
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.
Abstract:
 A CCSD//M06/6-31++G** method was used to systematically investigate the structure and properties of ternary complexes [Zn(Glym)(H2O)n]2+.The results obtained under the gas-phase model are as follows:(1)Coordination ability of the zwitterion glycine molecule(coordination sites are two O atoms)is stronger by 9.7 kJ·mol-1 than that of the neutral glycine molecule(coordination sites are the N and O atoms),and is stronger by 55.0 kJ·mol-1 than that of two water molecules.(2)The bidentate glycine with O,O coordination sites preferentially coordinates with Zn2+,and the binding energy is -810.4 kJ·mol-1.Direct coordination of the first two increased water molecules and Zn2+ is the most stable.However,when the third water molecule is inserted between the O atom of glycine and Zn2+,the resulting structure is the most stable.Then the fourth and fifth water molecules continue to coordinate with Zn2+.The structure of each conformation of liquid-phase model is similar to that of the gas-phase,and the energy order is also the same.

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备注/Memo

备注/Memo:
 基金项目:唐山师范学院科研基金(2017B02),唐山师范学院化学系大学生创新项目(CX201603)
收稿日期:2017-05-23
*通讯联系人,E-mail:xjmeng_1974@126.com
更新日期/Last Update: 2018-01-31