多组分丝素蛋白-Cu(II)配合物的EPR谱解析

EPR Spectral Simulation for Silk Fibroin-Cu(II) Complexes with Multiple Components

基于二阶微扰理论建立了对具有超精细耦合结构的多组分复杂EPR(顺磁共振)谱的解析拟合方法,并以丝素蛋白-Cu(II)配合物的EPR谱为例进行解析分析,从而有效地解释了Cu(II)离子在蚕吐丝过程中的作用.该方法和应用程序能为类似问题的解决(如Fe(II)、Mn(II)、V(III)及其它顺磁性离子配合物EPR谱的解析)提供方便.

The simulation for electronic paramagnetic resonance （EPR） spectrum with hyperfine couplings as well as multiple coordination components is often difficult. Here we develop a simulation approach based on the second-order perturbation theory to address these issues. The EPR spectral simulations of the silk fibroin-Cu（Ⅱ） complexes are taken as examples to illustrate this approach, efficiently revealing the function of Cu（Ⅱ） in the spinning process of silkworm. In addition, this approach would be useful for the EPR simulations of complexes containing Fe（Ⅱ）, Mn（Ⅱ）, V（Ⅲ） and other paramagnetic ions.