Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar 15;105:223-8. doi: 10.1016/j.saa.2012.12.037. Epub 2012 Dec 20.
Some novel benzimidazole derivatives were synthesized and characterized by (1)H, (13)C NMR mass and elemental analysis. XRD analysis was carried out for 1-(4-methylbenzyl)-2-p-tolyl-1H-benzo[d]imidazole. The solvent effect on the absorption and fluorescence bands has been analyzed. The energetic analysis of the potential energy surface (PES), HOMO and LUMO levels [DFT/B3LYP/6-31G(d,p)] evidenced the existence of excited state intramolecular proton transfer (ESIPT) in hydroxy benzimidazole derivative.
一些新型苯并咪唑衍生物通过 1H、13C NMR 波谱、质谱和元素分析进行了合成和表征。对 1-(4-甲基苄基)-2-对甲苯基-1H-苯并[d]咪唑进行了 XRD 分析。分析了溶剂对吸收和荧光带的影响。通过对势能面（PES）、HOMO 和 LUMO 能级[DFT/B3LYP/6-31G(d,p)]的能量分析，证明了羟基苯并咪唑衍生物中存在激发态分子内质子转移（ESIPT）。
