戊唑醇的结构与量子化学研究.pdfVIP

戊唑醇的结构和量子化学研究 1 1 1 1 黄 婷 ，宋纪蓉 ，马海霞 ，孙晓红 1.西北大学化工学院/ 陕西省物理无机化学重点实验室 陕西 西安 710069 摘要 在甲苯溶剂中培养出(R ，S)-1-(4-氯苯基)-4 ，4-二甲基-3-(1H-1,2,4-三唑基甲基)戊醇 -3(戊唑醇) 的单晶，利用 X 射线四圆衍射仪测定了晶体结构，晶系属单斜晶系，空间群为 P2(1)/c ，晶胞参数为：a=1.5243(1)nm ，b=1.5854(2)nm ，c=3.3361(4)nm ，β=92.055 o ， V=3410.5(7) ，Z=4 ，F(000)=1312 。采取B3LYP 方法，选用 6-31+G*， 6-31++G**和 6-311++G** 三种基组对标题化合物进行了几何优化，并对其成键情况、原子净电荷分布及化合物的稳定 性进行了分析，结果表明 6-311++G**是适合标题化合物的基组。 关键词 (R,S)-1-(4-氯苯基)-4,4-二甲基-3-(1H-1,2,4-三唑基甲基)-戊醇-3(戊唑醇) ，晶体结构， 理论计算 Crystal Structure and Theoretical Calculation on Tebuconazole 1 1 1 1 HUANG Ting SONG Ji-Rong MA Hai-Xia SUN Xiao-Hong 1.Department of Chemical Engineering/Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an, Shaanxi, P. R. China 710069 Abstract The single crystal of (R, S)-1-(4-chloropheny)-4,4-dimethyl-3-(1H-1,2,4-triazole)-amyl -3-mellow(tebuconazole) is obtained in toluene, it’s structure has been characterized by means of X-ray diffraction. the results show that the crystal is monoclinic, space group P2(1)/c with crystal parameters of a=1.5243 (1)nm, b=1.5854(2)nm, c=3.3361(4)nm, β=92.055º, V=3410.5(7) ；Z=4, F(000)=1312.The theoretical investigation on the title compound as a structure unit is carried out by B3LYP method at 6-31+G*, 6-31++G**and 6-311++G** basise sets, the atomic net charges and the population analysis have been discussed, the results indicate that the basis set of 6-311++G** is the most suitable basis sets for the title compound. Keywords (R,S)-1-(4-chloropheny)-4,4-dimethyl-3-(1H-1,2,4-triazole)-amyl-3-mellow(Tebucon- azole),crystal structure, theoretical calculation [1