手性锌卟啉的热力学性质及其理论计算研究  

Chiral Zn Prophyrin:Thermodynamic Properties and Theoretical Calculation

作　　者：王树军[1] 阮文娟[2] 朱志昂[2] 

机构地区：[1]廊坊师范学院化学与材料科学学院,廊坊065000 [2]南开大学化学系,天津300071

出　　处：《无机化学学报》2007年第8期1398-1402,共5页Chinese Journal of Inorganic Chemistry

基　　金：国家自然科学基金(No.20671053and20303009);廊坊师范学院科学研究项目博士专项基金资助(No.LSZB200602)。

摘　　要：通过紫外-可见光谱滴定法和圆二色光谱法,对手性锌卟啉化合物(ZnP)与4种咪唑类小分子的轴向配位反应的热力学性质进行了研究。测定的热力学数据和圆二色光谱的实验结果显示,配位常数按K(2-MeIm)>K(Im)>K(N-MeIm)>K(2-Et-4-MeIm)的顺序依次减弱,咪唑类配体的轴向配位能力按2-Et-4-MeIm<N-MeIm<Im<2-MeIm的顺序依次增强。同时,结合量子化学计算的结果从理论上对咪唑类配体的轴向配位能力给予合理的解释。　The thermodynamic properties of chiral zinc prophyrin （ZnP） coordinating with imidazole derivatives were studied by means of UV-Vis and circular dichroism spectra. The binding constants decreased in the order of K（2-MeIm）〉K（Im）〉K（N-MeIm）〉K（2-Et-4-MeIm） for imidazole derivatives. The results show that the capability of axial coordination increases in the sequence of 2-Et-4-MeIm Results from CD spectra are consistent with the order of the binding constants. Moreover, the lowest energy conformations of complexes between the chiral zinc porphyrin and imidazole derivatives were obtained by simulated annealing. Quantum chemical calculation was performed to explain the experimental results.

关 键 词：手性锌卟啉 咪唑类配体 圆二色光谱 量子化学计算 

分 类 号：O642.1[理学—物理化学]