Spectroscopic (FTIR, FT-Raman, UV and NMR) investigation and NLO, HOMO–LUMO, NBO analysis of 2-Benzylpyridine based on quantum chemical calculations

• Pyridines are involved in bioactivities with applications in pharmaceutical drugs and agricultural products.
• The dipole moment and first hyperpolarizability of the title molecule is approximately 2.396, 2.73 times than those of urea.
• HOMO–LUMO of title molecule, reveals that the energy gap reflect the chemical activity.
• Estimated chemical shifts, correlation coefficients are in agreement with the observed result.

In this work, the vibrational characteristics of 2-Benzylpyridine have been investigated. The structure of the molecule has been optimized and the structural characteristics of the molecule have been determined by density functional theory B3LYP method with 6-31G(d,p) basis set. The infrared and Raman spectra have been simulated from calculated intensities. Both the experimental and theoretical vibrational data confirms the presence of functional groups in the title compound. The 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital method. UV–Visible spectrum of the title compound was recorded in the region 190–1100 nm and the electronic properties HOMO and LUMO energies were calculated by CIS approach. Nonlinear optical and thermodynamic properties were interpreted. All the calculated results were compared with the available experimental data of the title molecule.

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