TITLE:
Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study
AUTHORS:
Yeddu Sushma Priya, Kokkiripati Ramachandra Rao, Pallavajhula Venkata Chalapathi, Adamilli Veeraiah
KEYWORDS:
2-Phenyl-2-Imidazoline, DFT, FT-IR, FT-RAMAN, NBO, HOMO and LUMO
JOURNAL NAME:
Journal of Modern Physics,
Vol.9 No.4,
March
30,
2018
ABSTRACT: 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.