Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695015, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Jan;78(1):319-26. doi: 10.1016/j.saa.2010.10.013. Epub 2010 Oct 27.
FT-IR and FT-Raman spectra of the 2-(4-Bromophenyl)-1H-benzimidzole were recorded and analyzed in the solid phase. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using Hartree-Fock and density functional method (B3LYP) with 6-31G(d,p) basis set. The potential surface scan study was carried out for the conformation of theoretical structure. Detailed interpretation of the vibrational spectra had been carried out with the aid of the normal coordinate analysis. Chemical interpretation of hyperconjugative interaction was done by natural bond orbital analysis.
FT-IR 和 FT-Raman 光谱对 2-(4-溴苯基)-1H-苯并咪唑进行了记录和分析，处于固态。通过使用 Hartree-Fock 和密度泛函方法（B3LYP），使用 6-31G(d,p)基组，对优化的分子几何形状、振动波数、红外强度和拉曼散射活性进行了计算。对理论结构的构象进行了势能面扫描研究。借助正则坐标分析对振动光谱进行了详细解释。通过自然键轨道分析对超共轭相互作用进行了化学解释。
