Abstract
运用M06-2X和ωB97XD方法分别在6-311＋＋G（2d, p）和TZVP基组水平上,对脯氨酸（Pro）的15种构象与Cu、Cu＋和Cu2＋形成的多种配合物的几何结构、能量学特征、振动光谱和电子结构等进行计算研究.四种水平得到20种[Pro-Cu]、16种[Pro-Cu]＋和16种[Pro-Cu]2＋稳定结构.[Pro-Cu]和[Pro-Cu]＋体系中出现12种Pro构象,而[Pro-Cu]2＋体系中出现11种Pro构象,三种体系中最稳定的结构都不是由能量最低的Pro构象生成的.在结构CI3、CI4、CII7和CII8中, Pro的羧基氢转移到亚氨基氮形成两性离子与Cu双配位结合.[Pro-Cu]0/1＋/2＋体系四种水平计算相对能差范围逐渐增加,结合能分别在-60.0--5.0 kJ·mol-1、-340.0--170.0 kJ·mol-1和-1100.0--860.0 kJ·mol-1范围,配位体系中Pro的变形能逐渐增加. N-H和O-H键伸缩振动频率普遍发生红移,配位体系中部分电荷从Pro转移到Cu上,在[Pro-Cu]2＋体系中单配位结构中电荷转移最多,约为单位负电荷.
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