Sundaraganesan N, Ilakiamani S, Subramani P, Joshua B Dominic
Department of Physics (Engineering), Annamalai University, Annamalai Nagar 608 002, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2007 Jul;67(3-4):628-35. doi: 10.1016/j.saa.2006.08.020. Epub 2006 Aug 22.
In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of benzimidazole. The laser Raman and Fourier transform infrared spectra of benzimidazole were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities, Raman scattering activities, depolarization ratios and reduced masses were calculated by HF and density functional B3LYP method with the 6-311G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compound were also performed at HF/6-31G(d,p)/6-311G(d,p) and B3LYP/6-31G(d,p)/6-311G(d,p) levels of theory. A detailed interpretations of the infrared and Raman spectra of benzimidazole is reported. The theoretical spectrograms for FT-IR spectra of the title molecule have been constructed.
在本研究中，我们将报告一项关于苯并咪唑分子和振动结构的实验与理论相结合的研究。记录了苯并咪唑在固相中的激光拉曼光谱和傅里叶变换红外光谱。采用HF和密度泛函B3LYP方法，结合6-311G(d,p)基组，计算了平衡几何结构、谐振动频率、红外强度、拉曼散射活性、退偏比和折合质量。标度后的理论波数与实验值显示出非常好的一致性。还在HF/6-31G(d,p)/6-311G(d,p)和B3LYP/6-31G(d,p)/6-311G(d,p)理论水平上计算了标题化合物的热力学函数。报告了对苯并咪唑红外光谱和拉曼光谱的详细解释。构建了标题分子的傅里叶变换红外光谱的理论光谱图。
