戊唑醇的分子结构、理论计算及热力学性质研究

在甲苯溶剂中利用缓慢蒸发法得到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，通过 X射线单晶结构分析法测定其晶体结构，晶体属单斜晶系，空间群为P2(1)/c，晶胞参数为：a = 1.1645(1) nm，b = 1.6768(2) nm，c = 1.7478(2) nm，β= 92.055(2)，Dcalc.= 1.199 g/cm3，Z = 4，F(000)= 264。运用密度泛函理论 (DFT) B3LYP得到其优化几何构型并得到其频率。计算得到的结构参数与相应的实验值十分接近。运用微热量仪对标题物进行比热容测定，在所测温度范围283~353 K内，比热容随温度呈稳定的线性变化，根据测定的比热容方程，计算出戊唑醇以298.15 K为基础在283~353 K温区的的热力学函数：焓、熵和吉布斯自由能。

Molecular Structure,Theoretical Calculation and Thermodynamic Properties of Tebuconazole

Single crystals of 5‐(4‐chlorophenyl)‐2,2‐dimethyl‐3‐(1,2,4‐triazol‐1‐ylmethyl)‐pentom‐3‐ol (tebuconazole) were obtained in toluene. The single‐crystal X‐ray diffraction studies showed that it crystallized in the monoclinic system, with space group P2(1)/c and crystal parameters of a=1.1645(1) nm, b=1.6768(2) nm, c=1.7478(2) nm, β=92.055(2)°, D_c=1.199 g/cm³, Z=4 and F(000) =1312. Density functional theory (DFT) B3LYP was employed to optimize the structure and calculate the frequencies of tebuconazole. The calculated geometrical parameters are close to the corresponding experimental ones. The specific heat capacity of the title compound was determined with continuous C_p mode of a mircocalorimeter. In the determining temperature range from 283 to 353 K, the special heat capacity of the title compound presents good linear relation with temperature. Using the determined relationship of C_p with temperature T, thermodynamic functions (enthalpy, entropy and Gibbs free energy) of the title compound between 283 and 353 K, relative to the standard temperature 298.15 K, were derived through thermodynamic relationship.