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采用相转移催化法,制得了1-(2,3-环氧丙基)-2-甲基-5-硝基咪唑(1),并使用单晶X-射线衍射法测定1的晶体结构,结果表明,1属于三斜晶系,P-1空间群,晶胞参数a=6.570(5)A,b=7.536(5)A,c=9.050(6)A,V=423.5(5)A3,Z=2,晶体密度为1.436 g/cm3,最终偏离因子R1=0.045 6,ωR2=0.132 4。采用密度泛函理论的B3LYP方法,在6-31G**基组水平上对1进行了结构优化,计算得到1的理论密度为1.465 g/cm3,固相生成焓为-123.76 k J/mol。
1- (2,3-epoxypropyl) -2-methyl-5-nitroimidazole (1) was prepared by phase transfer catalysis and the crystal structure of 1 was determined by single crystal X-ray diffractometry. The results show that 1 belongs to the triclinic system with P-1 space group. The unit cell parameters are a = 6.570 (5) A, b = 7.536 (5) A, c = 9.050 (6) A and V = 423.5 , Z = 2, the crystal density is 1.436 g / cm3, the final deviation factor R1 = 0.0456, ωR2 = 0.132 4. The density functional theory (B3LYP) method was used to optimize the structure of 1 at the 6-31G ** basis set. The calculated theoretical density of 1 was 1.465 g / cm3 and the enthalpy of formation was -123.76 kJ / mol.