4- (4,6-二甲基嘧啶-2-基)-3-硫代脲酸甲酯的合成晶体结构及量子化学研究

4-（4,6-Dimethylpyrimidin-2-yl）-3-thio-allophanic acid methyl ester was synthesized with mixing 2-amino-4,6- dimethylpyrimidine, potassium thiocyanate and methyl chloroformate in ethyl acetate. Single crystals suitable for X-ray diffraction measurement were obtained by recrystallization from dimethylformamide at room temperature. The crystal belongs to monoclinic symmetry with space group C2/m, and crystal parameters of a= 1.7537（5） nm, b= 0.6759（2） nm, c=1.1148（3） nm, β=118.557（4）°, V=1.1605（6） nm^3, Z=4, De= 1.375 g/cm^3,μ=0.271 mm^-1, F（000）=504, and 1519 1〉2σ（I）] observable independent reflections were used for the determination and refmement of the crystal structures with final R1 of 0.0372 and wR2 of 0.0992. The theoretical investigation of the title compound was carried out with DRT-B3LYP/6-311G, HF/6-311G and MP2/6-311G methods, and the atomic net charges and the population were discussed.

Preparation,Crystal Structure and Theoretical Calculation of 4‐(4,6‐Dimethylpyrimidin‐2‐yl)‐3‐thio‐allophanic Acid Methyl Ester

4‐(4,6‐Dimethylpyrimidin‐2‐yl)‐3‐thio‐allophanic acid methyl ester was synthesized with mixing 2‐amino‐4,6‐dimethylpyrimidine, potassium thiocyanate and methyl chloroformate in ethyl acetate. Single crystals suitable for X‐ray diffraction measurement were obtained by recrystallization from dimethylformamide at room temperature. The crystal belongs to monoclinic symmetry with space group C_2/m and crystal parameters of a=1.7537(5) nm, b=0.6759(2) nm, c=1.1148(3) nm, β=118.557(4)°, V=1.1605(6) nm³, Z=4, D_c=1.375 g/cm³, μ=0.271 mm^?1, F(000) =504, and 1519 I>2σ(I)] observable independent reflections were used for the determination and refinement of the crystal structures with final R₁ of 0.0372 and wR₂ of 0.0992. The theoretical investigation of the title compound was carried out with DFT‐B3LYP/6‐311G, HF/6‐311G and MP2/6‐311G methods, and the atomic net charges and the population were discussed.