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引言:铜是人体必需的金属元素,人类正常的新陈代谢过程需要他们,对于血液、中枢神经、免疫系统、肝脏等的发育和功能有重要影响[1]。但是他却不能在人类体内合成,只能通过食物或药物获取。双核铜配合物在金属酶中具有特殊的作用,特别是它奇特的磁学性质,引起了生物学家的广泛兴趣[2]。一、理论基础目前采用Noodleman发现的对称性破损方法和密度泛函理论结合(DFT-BS)计算配合物的磁耦合常数,该方法已成功地应用于过渡金属配
Introduction: Copper is an essential metal element required by the human body. Normal human metabolism requires them and has an important influence on the development and function of blood, central nervous system, immune system and liver [1]. But he can not synthesize in human body, only through food or medicine. Binuclear copper complexes have a special role in metalloenzymes, especially their peculiar magnetic properties, arousing widespread interest of biologists [2]. I. Theoretical Basis At present, the magnetic coupling constants of complexes are calculated by Noodleman’s Symmetry Damage Method and Density Functional Theory (DFT-BS). The method has been successfully applied to transition metal complexes