ABSTRACT
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 (1)H and (13)C NMR spectra were recorded and (1)H and (13)C 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.
Subject(s)
Benzyl Compounds/chemistry , Magnetic Resonance Spectroscopy , Pyridines/chemistry , Spectrophotometry, Ultraviolet , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , Dimethyl Sulfoxide/chemistry , Electrons , Methylation , Molecular Conformation , Normal Distribution , Optics and Photonics , Quantum Theory , Solvents/chemistry , Thermodynamics , Urea/chemistry , VibrationABSTRACT
Sodium 2,4-dinitrophenolate monohydrate salt has been synthesized and the crystals have been grown in aqueous solution by slow evaporation solution growth technique. Grown crystal was confirmed by powder XRD studies. Functional groups presented in the grown crystal were identified and their vibrational properties were studied by recording FTIR spectrum. Thermal stability of the grown crystal was deliberated by recording TGA/DTA. Existence of the ionic form in the crystal was confirmed and the energy gap of the crystal was also calculated by analyzing UV-VIS-NIR spectrum. Second harmonic frequency generation was examined by Kurtz and Perry powder test and it reveals that the relative conversion efficiency was 2.5 times greater than the urea. Theoretical first order hyperpolarizability value was calculated for the optimized structure.
