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含噻唑(噻唑烷)杂环的化合物具有广谱的抑菌、杀虫,抗癌、抗肿瘤等活性,因此设计合成含噻唑(噻唑烷)杂环的新化合物成为当今药物设计合成的热点。鉴于此,本研究以(Z)-2-氰基亚胺-1,3-噻唑烷和4-溴苯甲酰氯为原料,在丙酮和三乙胺体系中合成了标题化合物,采用IR、~1H NMR分析方法对其进行了表征。并采用X射线衍射(XRD)测定了其晶体结构,为单斜晶系,P2_(1/c)空间群,晶胞参数:a=16.579(3)A,b=5.6471(11)A,c=13.611(3)A;α=90°,β=112.91(3)°,γ=90°,Z=4,M_r=310.17,D_c=1.755Mg/m~3,F(000)=616,μ=3.67mm~(-1),R_1=0.037,ωR_2=0.108。接着采用量子化学理论,在DFT-B3LYP/6-311G(d,p)基组下计算了该化合物的优化结构参数、电荷分布、分子总能量及前线轨道能量,为标题化合物的深入研究提供了理论依据。
The thiazole (thiazolidine) heterocyclic compounds have a broad spectrum of antibacterial, insecticidal, anti-cancer, anti-tumor activity, so the design and synthesis of thiazole (thiazolidine) heterocyclic compounds become the current drug design and synthesis of hot spots. In view of this, the title compounds were synthesized from acetone and triethylamine using (Z) -2-cyanoimine-1,3-thiazolidine and 4-bromobenzoyl chloride as starting materials. 1H NMR analysis of the method. Its crystal structure is monoclinic and P2_ (1 / c) space group with unit cell parameters: a = 16.579 (3) A, b = 5.6471 (11) A, c = 13.611 (3) A; α = 90 °, β = 112.91 (3) °, γ = 90 °, Z = 4, M_r = 310.17, D_c = 1.755 Mg / = 3.67mm -1, R_1 = 0.037, ωR_2 = 0.108. Then, the optimized structure parameters, charge distribution, total molecular energies and frontier orbital energies of the compound were calculated using DFT-B3LYP / 6-311G (d, p) basis using quantum chemistry theory Theoretical basis.