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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 effects of Cu ~ + and Cu ~ (2+) ions with N- [2-hydroxy-1 (S ) -methyl] -N-methylglycine anion (PT), the structure of C-HCu grafting hydrogen bond in the complex was discussed.The results show that when a single ligand and Cu ~ + Bond, the C-HCu hydrogen bond is formed in the complex PT ... Cu (Ⅰ) structure, the frequency of stretching vibration of CH bond is significantly red shifted, the bond length is significantly increased and activated, and the ligand is a tridentate ligand. When two ligands are combined with Cu 2+, the C-HCu grafting structure is absent in the complex PT ... Cu (Ⅱ) and the ligand is a bidentate ligand. Theoretical analysis of both NCO and AIM show that C-HCu Grasping hydrogen bonds belongs to a strong group-based interaction, weak in hydrogen bond strength and electronic behavior are essentially different.