Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov;115:74-8. doi: 10.1016/j.saa.2013.06.001. Epub 2013 Jun 17.
Some novel 1,2-diaryl benzimidazole derivatives have been designed, synthesized and characterized by mass, (1)H, (13)C-NMR spectral studies and single crystal XRD. The charge distribution has been calculated from the atomic charges by non-linear optical (NLO) and natural bond orbital (NBO) analyses have been calculated by abinitio method. Synthesized 1,2-diaryl benzimidazole derivatives have the largest μgβ0 value and can be used as potential NLO materials. Analysis of the molecular electrostatic potential (MEP) energy surface exploited the region for non-covalent interactions in the molecule. Calculated bond lengths, bond angles and dihedral angles are found to be slightly higher than that of X-ray diffraction values of its experimental datas.
一些新型 1,2-二芳基苯并咪唑衍生物已通过质谱、（1）H、（13）C-NMR 光谱研究和单晶 XRD 进行了设计、合成和表征。通过从头算方法计算了原子电荷的电荷分布，并通过非线性光学（NLO）和自然键轨道（NBO）分析计算了电荷分布。合成的 1,2-二芳基苯并咪唑衍生物具有最大的 μgβ0 值，可作为潜在的 NLO 材料。对分子静电势能（MEP）能量表面的分析利用了分子中非共价相互作用的区域。计算的键长、键角和二面角略高于其实验数据的 X 射线衍射值。
