AM1 semi-empirical quantum-mechanical simulations are performed to obtain the geometrical configuration,electronic structure,molecular energy,hydrophobic constant log P,polarizability,and dipole moment for three kinds of C120 isomers-linear 2C60 polymer,peanut-like 2C60 polymer and C120 fullerene.
以哑铃状2C60聚合体、花生壳状2C60聚合体以及C120富勒烯分子为研究对象,采用AM1半经验量子化学方法,计算了3种C120异构富勒烯分子的几何构型、电子结构、分子能量、疏水常数、极化率与偶极矩;然后,根据计算结果,分析对比了3种C120异构体分子的化学稳定性与物理化学特性。
Synthesis and content determination of cefepime E-isomer;
头孢吡肟E-异构体的合成与含量测定
The effect of reaction temperature and solvent on the yield of Z-isomer and E-isomer was investigated.
以2-(2-氨基噻唑-4-基)-2-甲氧亚氨基乙酸为原料,经盐酸化、氯代等反应合成了Z-2-(2-氨基噻唑-4-基)-2-甲氧亚氨基乙酰氯盐酸盐;氯代时以用亚硫酰氯和N,N-二甲基甲酰胺的混合物代替五氯化磷作氯化剂,并考察了温度和溶剂对氯代产物中Z-异构体和E-异构体收率的影响。
Objective:An HPLC method for determination of E-isomer as impurity in Toremifene Citrate was established.
目的:建立HPLC法测定枸橼酸托瑞米芬杂质E-异构体的含量。
Structure and spectra of C_(60)O_3 isomers;
在实验的基础上,用AM1及INDO系列半经验量子化学方法对C60O3的几个最可能的稳定异构体的平衡结构、生成焓、偶极矩、电子光谱及红外光谱进行了计算,给出了C60O3异构体的2个可能结构。