Molecular Structure, Theoretical Calculation and Thermodynamic Properties of Tebuconazole

Abstract

Abstract 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)°, Dc=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 Cp 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 Cp 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.