CAJ | 학술논문

以2-氨基苯并噻唑和3,5-二溴水杨醛为原料合成了席夫碱化合物C14H8Br2N2OS，用元素分析、红外光谱、紫外-可见光谱、荧光光谱和热重分析对其结构进行了表征，并研究其谱学性质。X-射线单晶衍射表明，晶体结构属单斜晶系，空间群P21/c，晶胞参数：a=12.0433(4) nm，b=8.0953(3) nm，c=14.7077(5) nm， V=1389.85(8)?3，Z=4，Dc=1.969 mg/m3，R1(I>2σ(I))=0.0338，wR2(I>2σ(I))=0.0657。该化合物通过氢键C─H…Br和卤键N…Br以及分子间的π-π堆积作用形成了稳定的二维网络结构。利用动力学Materials Studio5.5模拟软件，对席夫碱分子在金属表面的吸附行为以及缓蚀机理进行了研究，并对相关径向分布函数进行了分析。
이2-안기분병새서화3,5-이추수양철위원료합성료석부감화합물C14H8Br2N2OS，용원소분석、홍외광보、자외-가견광보、형광광보화열중분석대기결구진행료표정，병연구기보학성질。X-사선단정연사표명，정체결구속단사정계，공간군P21/c，정포삼수：a=12.0433(4) nm，b=8.0953(3) nm，c=14.7077(5) nm， V=1389.85(8)?3，Z=4，Dc=1.969 mg/m3，R1(I>2σ(I))=0.0338，wR2(I>2σ(I))=0.0657。해화합물통과경건C─H…Br화서건N…Br이급분자간적π-π퇴적작용형성료은정적이유망락결구。이용동역학Materials Studio5.5모의연건，대석부감분자재금속표면적흡부행위이급완식궤리진행료연구，병대상관경향분포함수진행료분석。
Schiff base C14H8Br2N2OS has been synthesized via the reaction of the 3,5-dibromosalicylaldehyde with the 2- aminobenzothiazole and characterized by elemental analysis, IR, UV-Vis, fluorescence spectra and TG analysis. Its crystal structure was determined by XRD. The crystal of as-synthesized Schiff base belongs to monoclinic system with space group P21/c, a=12.0433(4) nm, b=8.0953(3) nm, c=14.7077(5) nm, V=1.38985(8) nm3, Z=4, Dc=1.969 mg/m3, R1(I>2σ(I))= 0.0338, wR2(I>2σ(I))= 0.0657. The Schiff base is linked into two-dimensional network structure through weak intermolecular C─H…Br hydrogen bonds, N…Br halogen bonds, and π-πinteractions. The adsorption behavior and adsorption mechanism of the Schiff base molecules on metal surface and the analysis of pair correlation functions have been investigated with the aid of molecular dynamics (MD) simulations software Materials Studio5.5.