CAJ | 학술논문

利用咪唑的醇溶液与苦味酸的醇溶液合成了咪唑的苦味酸盐C_3N_2H_5~+C_6N_3O_7H_2~-,并培养出单晶,通过X射线单晶结构分析法测定了其晶体结构.结果表明,晶体属于正交晶系,空间群为Pbca,晶胞参数为:a=0.895 0 nm,b=1.347 4(3)nm,c=2.016 4 nm,α=β=γ=90°,V=2.431 7(3) nm~3,D_c=1.624 g/cm~3,Z=8,F(000)=1 216.运用Gaussian 03程序,在6-311+G(d)的基组上,用HF和B3LYP两种方法对标题化合物进行了理论研究,并对原子净电荷及原子间布局进行了分析.
이용미서적순용액여고미산적순용액합성료미서적고미산염C_3N_2H_5~+C_6N_3O_7H_2~-,병배양출단정,통과X사선단정결구분석법측정료기정체결구.결과표명,정체속우정교정계,공간군위Pbca,정포삼수위:a=0.895 0 nm,b=1.347 4(3)nm,c=2.016 4 nm,α=β=γ=90°,V=2.431 7(3) nm~3,D_c=1.624 g/cm~3,Z=8,F(000)=1 216.운용Gaussian 03정서,재6-311+G(d)적기조상,용HF화B3LYP량충방법대표제화합물진행료이론연구,병대원자정전하급원자간포국진행료분석.
C_3N_2H_5~+C_6N_3O_7H_2~- was prepared by mixing imidazole ethanol solution and picric acid (PA)ethanol solution. Single crystals suitable for X-ray measurement were cultured at room temperature.The crystal is rhombic system,space group Pbca with crystal parameters of a=0.895 0 nm, b=1.347 4(3) nm, c=2.016 4 nm, α=β=γ=90°, V=2.431 7(3) nm~3, D_c=1.624 g/cm~3, Z=8,F(000)=1216. The theoretical investigation of the title compound as a structure unit was carried out by HF/6-311+G(d) and B3LYP/6-311+G(d) methods in Gaussian 03 package, and the atomic net charges and the population analysis was discussed.