Department of Physics, Bilecik Şeyh Edebali University, 11210 Bilecik, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Oct;114:129-36. doi: 10.1016/j.saa.2013.05.045. Epub 2013 May 29.
2-(Thiophen-2-yl)-1H-benzo[d]imidazole (TBI) was synthesized under microwave conditions and was characterized by FT-IR, dispersive Raman, (1)H-, (13)C-, DEPT-, HETCOR-NMR spectroscopies and density functional theory (DFT) computations. The FT-IR and dispersive Raman spectra of TBI were recorded in the regions 4000-400 cm(-1) and 4000-100 cm(-1). The experimental vibrational spectra were interpreted with the help of normal coordinate analysis based on DFT/B3LYP/6-311++G(d,p) theory level for the more stable tautomeric form (Tautomer 1). The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. A satisfactory consistency between the experimental and theoretical findings was obtained. The frontier molecular orbitals (FMOs), atomic charges and NMR shifts of the two stable tautomeric forms were also obtained at the same theory level without any symmetry restrictions. In addition, the title compound was screened for its antimicrobial activity and was found to be exhibit antifungal and antibacterial effects.
2-(噻吩-2-基)-1H-苯并[d]咪唑（TBI）在微波条件下合成，并通过傅里叶变换红外光谱、分散拉曼光谱、（1）H-、（13）C-、DEPT-、HETCOR-NMR 光谱和密度泛函理论（DFT）计算进行了表征。TBI 的 FT-IR 和分散拉曼光谱分别在 4000-400 cm(-1) 和 4000-100 cm(-1) 范围内记录。实验振动光谱在 DFT/B3LYP/6-311++G(d,p)理论水平的帮助下，通过对更稳定的互变异构形式（互变异构体 1）进行正则坐标分析进行了解释。根据振动模式的势能分布（PED），通过比例量子力学（SQM）方法计算，对完全的振动分配进行了计算。在没有任何对称限制的情况下，还在相同的理论水平上获得了两种稳定互变异构形式的前沿分子轨道（FMO）、原子电荷和 NMR 位移。此外，该标题化合物还进行了抗菌活性筛选，发现其具有抗真菌和抗菌作用。
