【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Cu²⁺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Cu²⁺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.更多还原

【Abstract】 The structures of the coordination compounds formed between Cu⁺,Cu²⁺ and N-[2-hydroxy- l（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-HCu agostic bond structure in the coordination compound（PT…Cu（Ⅰ）） was discussed.The calculation results showed that the C-HCu 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-HCu 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-HCu 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.更多还原