Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study
Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study作者机构：Department of Physics Adikavi Nannaya University Rajamahendravaram India Crystal growth and Nano Science Research Centre Department of Physics Government College (A) Rajamahendravaram India Department of Physics University College of Engineering Javaharlal Nehru Technological University Guntur India Molecular Spectroscopy Laboratory Department of Physics DNR College (A) Bhimavaram India
出 版 物：《Journal of Modern Physics》 (现代物理（英文）)
年 卷 期：2018年第9卷第4期
页 面：753-774页
主 题：2-Phenyl-2-Imidazoline DFT FT-IR FT-RAMAN NBO HOMO and LUMO
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.
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