Cu^+与N-[2-羟基-1(S)-甲基]-N-甲基甘氨酸间的C-H…Cu(Ⅰ)抓氢键  

CH…Cu(Ⅰ) agostic interaction between Cu^+ and N~[2-hy droxy-1(S)-methyl]-N-methylglycine

作　　者：刘艳芝[1,2] 袁焜[1,2] 吕玲玲[1] 董晓宁[1,2] 左国防[1,2] 朱元成[1,2] 

机构地区：[1]天水师范学院生命科学与化学学院,天水741001 [2]甘肃高校新型分子材料设计与功能省级重点实验室,天水741001

出　　处：《原子与分子物理学报》2012年第1期37-43,共7页Journal of Atomic and Molecular Physics

基　　金：天水师范学院"青蓝"人才工程基金;国家自然基金(51063006);教育部科学技术研究重点项目(211189)

摘　　要：采用密度泛函B3LYP(Becke,thee-parameter,Lee-Yang-Parr)/6-311G**理论水平研究了Cu^+和Cu^(2+)离子与N-[2-羟基-1(S)-甲基]-N-甲基甘氨酸根负离子配体(PT)形成的配合物的结构,重点讨论了配合物中的C-HCu抓氢键结构.计算表明,当单个配体与Cu^+结合时,配合物PT…Cu(Ⅰ)结构中有C-HCu抓氢键形成,C-H键伸缩振动频率显著红移,键长显著增大而被活化,配体为三齿配体;当两个配体与Cu^(2+)结合时,配合物PT…Cu(Ⅱ)不存在C-HCu抓氢键结构,配体为双齿配体.NBO及AIM理论分析均表明C-HCu抓氢键属于一种较强的基团间相互作用,在强度和电子行为上与氢键弱相互作用有本质不同.The structures of the coordination compounds formed between Cu＋, Cu2＋ and N-[2-hydroxy-1（S）-methyl]-N-methylglycine anion ligand （PT） anion were investigated by density functional B3LYP（Becke, three-parameter, Lee-Yang-Parr）/6-311G＊＊ theoretical method. The C-H Cu agostic bond structure in the coordination compound （PT？？？Cu（Ⅰ）） was discussed. The calculation results showed that the C-H Cu agnostic bond formed when Cu＋ coordination binding to only one PT, thereafter, the stretch vibrational frequency of the elongated and activated C-H bond presents a red-shift; and there was no C-H Cu agnostic bond existence when Cu2＋ coordination binding with two PTs. Natural bond orbital （NBO） and atoms in molecules （AIM） theories analysis show that the C-H Cu agnostic bond belongs to relative strong interaction between intermolecular groups, and its intensity and electronic behavior are quite different from these of hydrogen bond structures.

关 键 词：甘氨酸根负离子配体 抓氢键 电子结构 性质 

分 类 号：O65[理学—分析化学]