Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study

• 作者: Adamilli Veeraiah Kokkiripati Ramachandra Rao Pallavajhula Venkata Chalapathi Yeddu Sushma Priya
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: 2-Phenyl-2-Imidazoline DFT FT-IR FT-RAMAN NBO HOMO and LUMO
• 年，卷（期）: xdwlyw_2018,（4）
• 页码范围: 753-774
• 页数: 22页
• 分类号: O6

摘要

The structural properties and vibrational frequencies of 2-phenyl-2-imidazoline have been investigated using theoretical and techniques by which a good correlation was observed. The assignments of the vibrational modes were performed with the help of normal co-ordinate analysis following the Scaled Quantum Mechanical Force Field methodology. Natural bond orbital analysis and the highest occupied molecular orbital-lowest unoccupied molecular orbital gap analysis have been carried out. UV-visible spectrum of the compound was recorded and compared with the theoretical UV-visible spectrum of the title molecule using Symmetry Adapted Cluster-Configuration Interaction method which yielded good agreement. Our results reflect that the title compound can be used as good source of UV light.