Scrocco, E. and Tomasi, J. (1978) Electronic Molecular Structure, Reactivity and Intermolecular Forces: An Heuristic Interpretation by Means of Electrostatic Molecular Potentials. In: Lowdin, P.O., Ed., Advances in Quantum Chemistry, Academic Press, New York, p. 115.

has been cited by the following article:

• 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.