Author(s)

Yeddu Sushma Priya¹, Kokkiripati Ramachandra Rao², Pallavajhula Venkata Chalapathi³, Adamilli Veeraiah^4*

¹Department of Physics, Adikavi Nannaya University, Rajamahendravaram, India.
²Crystal growth and Nano Science Research Centre, Department of Physics, Government College (A), Rajamahendravaram, India.
³Department of Physics, University College of Engineering, Javaharlal Nehru Technological University, Guntur, India.
⁴Molecular Spectroscopy Laboratory, Department of Physics, DNR College (A), Bhimavaram, India.

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.

2-Phenyl-2-Imidazoline, DFT, FT-IR, FT-RAMAN, NBO, HOMO and LUMO

Priya, Y. , Rao, K. , Chalapathi, P. and Veeraiah, A. (2018) Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study. Journal of Modern Physics, 9, 753-774. doi: 10.4236/jmp.2018.94049.