Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 24;118:951-65. doi: 10.1016/j.saa.2013.09.100. Epub 2013 Oct 8.
The vibrational fundamental modes of 2-(methylthio)benzimidazole (2MTBI) have been analysed by combining FTIR, FT-Raman and quantum chemical calculations. The structural parameters of the compound are determined from the optimised geometry by B3LYP with 6-31G(∗∗), 6-311++G(∗∗) and cc-pVTZ basis sets and giving energies, harmonic vibrational frequencies, depolarisation ratios, IR intensities and Raman activities. (1)H and (13)C NMR spectra have been analysed and (1)H and (13)C nuclear magnetic resonance chemical shifts are calculated using the gauge independent atomic orbital (GIAO) method. The structure-activity relationship of the compound is also investigated by conceptual DFT methods. The chemical reactivity and site selectivity of the molecule has been determined with the help of global and local reactivity descriptors.
2-（甲硫基）苯并咪唑（2MTBI）的振动基频模式通过结合 FTIR、FT-Raman 和量子化学计算进行了分析。通过 B3LYP 与 6-31G(∗∗)、6-311++G(∗∗)和 cc-pVTZ 基组对优化后的几何结构确定了化合物的结构参数，并给出了能量、谐振动频率、去偏振比、IR 强度和拉曼活性。（1）H 和（13）C NMR 谱进行了分析，并使用无标度原子轨道（GIAO）方法计算了（1）H 和（13）C 核磁共振位移。还通过概念 DFT 方法研究了化合物的结构-活性关系。借助全局和局部反应性描述符确定了分子的化学反应性和位点选择性。
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