二苯基苷脲衍生物缔合体的晶体结构及量子化学计算  

Crystal structure and quantum chemical calculation of associated system of dihenyl urea derivatives

作　　者：詹林玲 马培华[1] 张继民[1] 魏连通 周开志[1] 

机构地区：[1]贵州省大环化学及超分子化学重点实验室,贵州贵阳550025

出　　处：《化学研究与应用》2016年第6期904-908,共5页Chemical Research and Application

基　　金：教育厅自然科学研究项目:黔教合KY字【2015】393号资助

摘　　要：本文以二苯基苷脲为原料,通过两步反应制得二苯基苷脲衍生物的缔合体H,用X-单晶衍射仪对H的晶体结构进行表征,晶体结构表明H是由两个单体（下文称单体M1和M2）组成的缔合体,该晶体属于三斜晶系,空间群为P-1,a=8.3318（5）A,b=15.4294（9）A,c=15.8378（9）A,α=66.147（2）°,β=77.057（2）°,γ=77.504（2）°,V=1796.64A^3,Z=2,R（1）=0.0876。量子化学计算结果表明H总能量为-7.18×10^6k J/mol,两个单体结合能为-113.094 k J/mol,没有虚频,说明H是稳定的。A novel crystal of dimer H was synthesized from Phenyl urea by two steps.The H was characterized by X-Ray,and the experimental result of X-ray single crystal diffraction analysis revealed that the crystal H is a kind of dimmer which is comprised of two monomers（ M1 and M2）,and it belongs to triclinic system with space group P-1,a = 8. 3318（ 5）A ,b = 15. 4294（ 9）A ,c =15. 8378（ 9）A ,α = 66. 147（ 2） °,β = 77. 057（ 2） °,γ = 77. 504（ 2） °,V = 1796. 64^3,Z = 2,R（ 1） = 0. 0876. The result of Quantum Chemical Calculation revealed that the energy of the H is-7. 18×106KJ/mol,the H has no imaginary frequency,hence,the H is stable.

关 键 词：晶体结构 量子化学计算 结合能 三斜晶系 

分 类 号：O626.2[理学—有机化学]