2,4-二硝基苯甲酸在乙酸乙脂中的晶习  

Crystal Habit of 2,4-dinitrobenzonic acid in ethyl acetate

作　　者：王志远[1] 杜耀[1] 周芙蓉[1] 李文苗[1] 

机构地区：[1]中北大学化工与环境学院,山西太原030051

出　　处：《化工中间体》2013年第10期30-36,共7页

摘　　要：为了解2,4-二硝基苯甲酸晶体结构及晶体生长过程,培养了单晶并用X-射线单晶衍射仪测定了晶体结构,采用BFDH模型计算了2,4-二硝基苯甲酸晶体生长的特征晶面,用分子动力学方法计算了各特征晶面与乙酸乙酯分子的相互作用能,用修正的附着能模型预测了在乙酸乙脂中可能的晶习,并与冷却结晶实验结果进行了对比。结果表明,2,4-二硝基苯甲酸晶体属单斜晶系,空间群为P21/C,晶胞参数为:a=6.168(6),b=t4.406(14),c=9.366(10),β=98.341(15)°,Z=4,V=823.5(14)3,DC=1.534 Mg/3。2,4-二硝基苯甲酸的重要品面有{011}{020}{100}{110}{111}{102}。在乙酸乙酯中预测的晶习为长片状,与实验结果吻合。In order to understand the crystal structure and crystal growth process,the single crystal of 2,4-dinitrobenzonic acid were obtained,the crystal structure was determined by X-ray diffraction,the Bravais-Friedel-Donnay-Harker model was used to identify morphological important faces,the molecular dynamics simulation method was applied to calculating the interaction energy between die crystal and solvent.The modified attachment energy model was used to predict crystal habit in ethyl acetate,the habit from calculation was compared with the habit from experiment.The results show that the crystal structure of 2,4-dinitrobenzonic acid belongs to monoclinic,space group P21/C,with the unit cell parameters a=6.168(6)b=14.406(14),c=9.366(10),β =98.341(15)°,Z=4,V=823.5(14) 3,DC=1.534Mg/m3.The morphological important faces of 2,4-dinitrobenzonic acid were {011}{020}{100}{110}{111} {102}.The habit of 2,4-dinitrobenzonic acid from ethyl acetate is long plate-like,it has a good agreement with the experiment result.

关 键 词：2 4-二硝基苯甲酸 晶体结构 分子模拟 晶习预测 

分 类 号：TQ245.12[化学工程—有机化工]