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Updated: Apr 27, 2026

Syntheses, Crystallization, and Spectroscopic Characterization of 3,5-Lutidine N-Oxide Dehydrate
Published on: April 24, 2018
Synthesis, structural, spectral (FTIR, FT-Raman, UV, NMR), NBO and first order hyperpolarizability analysis of
K Govindarasu1, E Kavitha1, N Sundaraganesan1
1Department of Physics (Engg.), Annamalai University, Annamalainagar 608 002, India.
Abstract:
In this study sulfonamide compound, N-phenylbenzenesulfonamide (NPBS) has been synthesized and grown as a high quality single crystal by the slow evaporation solution growth technique. The grown crystals were characterized by the Fourier transform infrared (4000-400cm(-1)), Fourier transform Raman (3500-500cm(-1)), UV-Vis (200-800nm) and NMR spectroscopy. Density functional (DFT) calculations have been carried out for the compound NPBS by utilizing DFT level of theory using B3LYP/6-31G(d,p) as basis set. The theoretical vibrational frequencies and optimized geometric parameters such as bond lengths and bond angles have been calculated by using quantum chemical methods. The stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using NBO analysis. The dipole moment, linear polarizability and first order hyperpolarizability values were also computed. The chemical reactivity and ionization potential of NPBS were also calculated. In addition, Molecular Electrostatic Potential (MEP), Frontier Molecular Orbital (FMO) analysis was investigated using theoretical calculations. The thermodynamic properties of the compound were calculated at different temperatures and corresponding relations between the properties and temperature were also studied. Finally, geometric parameters, vibrational bands were compared with available experimental data of the molecules.
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