%0 Journal Article
%T Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study
%A Yeddu Sushma Priya
%A Kokkiripati Ramachandra Rao
%A Pallavajhula Venkata Chalapathi
%A Adamilli Veeraiah
%J Journal of Modern Physics
%P 753-774
%@ 2153-120X
%D 2018
%I Scientific Research Publishing
%R 10.4236/jmp.2018.94049
%X 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.
%K 2-Phenyl-2-Imidazoline
%K DFT
%K FT-IR
%K FT-RAMAN
%K NBO
%K HOMO and LUMO
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=83534