配位环境对丙氨酸钴氧合性能的影响研究

Coordination environment influence to the oxygenation performance of alanine cobalt

本文对丙氨酸钴(Ala-Co)配合物的氧合性能进行了研究,并对其氧合过程进行了理论模拟计算。实验结果表明,当Ala:Co=2:1时,该体系没有氧合能力,而当Ala:Co=3:1时,配合物表现出可逆氧合性质。对Ala-Co的配合物、氧合构型、双核氧合构型等进行了模型构筑并进行了理论计算,对氧合过程中电子结构、能量及键长等变化进行了分析,对其结合氧气能力的原因进行分析研究。

The oxygenation property of cobalt （II）-alanine （Ala-Co） complexes were characterized and the oxygenation procedure were simulated by theory calculate. The experiment results show that it is not show oxygenation ability when Ala：Co=2：l, but when the ratio of Ala：Co were up to 3：1, the reversible oxygenation properties were exhibited. The oxygenation model of the Ala-Co system were construct by Gaussian 03 and the changes of the electronic structure, energy and bond length were analyzed to explain the occurrence of oxygenation.