Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study

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.

Molecular Interaction Studies between Methylamine and 2-Nitrobenzoic Acid by Quantum Chemical Calculation (FT-IR, FMO, GCRD, MEP, NLO) and Dielectric Relaxation Analysis

“…The electric dipole moments (µ), the polarizability (α) and the hyperpolarizability (β) tensor components are calculated by B3LYP/6-311++G(d,p) basic set using Gaussian 09W software package. The equations for calculating the total dipole moment (µ), the mean polarizability (α 0 ), the anisotropy of the polarizability (∆α) and the mean first hyperpolarizability (β 0 ) using the x, y, z components from Gaussian 09W output are as follows [32] and The calculated dipole moment (µ), polarizability (α), and hyperpolarizability (β) values of ma2nba are given in Table 4.…”