1,3-dimethyl-2-ferrocenylmethylbenzimidazole(a) is a novel benzimidazole complex.Based on the X-ray structure,the quantum chemical calculation was performed.This compound belongs to doublet system,and full geometry optimizations were carried out with ab initio restrict open-shell method ROHF.For this initialized structure,B3LYP and B3PW91 methods were used to re-optimize.Results of B3PW91 are better accordance with the experiments,so they were used to the later calculations,such as,energy,frontier molecular orbital components and net charges distribution etc.It is concluded that the complex is stable and the active sites are on Fe,C11 and C12 atoms.
目的:建立一种简便、灵敏的测定氯胺酮(KET)新方法。方法:基于氧化剂存在时 KET 产生的极谱催化波,用线性扫描极谱法快速测定 KET。结果:在1.46×10^(-2)mol·L^(-1)Britton-Robinson(pH 2.09)支持电解质中,KET 于-1.44V(vs.SCE)处产生1个还原波。引入过硫酸钾后,该还原波峰电流增加约10倍,峰电位基本不变,产生一极谱平行催化波。其二阶导数峰峰电流与 KET 的浓度在1.0×10^(-9)～1.0×10^(-7)mol·L^(-1)范围内呈线性关系(r=0.9995,n=11),检出限为4.0×10^(-10)mol·L^(-1)。结论:该方法可用于药剂中 KET 含量的测定。
