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.
Highlights
At present, there is an enormous deal of scientific attention in the field of Imidazoline derivatives
Because of high molar extinction coefficient, Imidazoline and other molecular structures containing nitrogen developed as metal
Metal-free organic dyes have the apparent molecular structure of the electron donor element and the acceptor element connected by the conjugated chain (D–π–A). 2-imidazoline is a one of the isomers derived from the imidazole
Summary
There is an enormous deal of scientific attention in the field of Imidazoline derivatives. Imidazoline is a nitrogen compound and it can be utilized in organic dyes as nitrogenous electron donors since it introduces additional electron donors at position 2. Because of high molar extinction coefficient, Imidazoline and other molecular structures containing nitrogen developed as metal. Metal-free organic dyes have the apparent molecular structure of the electron donor element and the acceptor element connected by the conjugated chain (D–π–A). 2-imidazoline is a one of the isomers derived from the imidazole. Imidazoline derivatives are pharmaceutically and biologically very significant. The drug clonidine containing Imidazoline is used independently otherwise it is used with the combination of other medications for the therapy of high blood pressure. Imidazoline and its derivatives are important sort of inhibitors which could effectively inhibit corrosion of carbon steel against CO2 and H2S [6] [7]. Contreras et al [8] reported the structural and vibrational analyses of 2-(2-benzofuranyl)-2-imidazoline
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