title: Molecular structure, vibrational spectra, NMR and UV spectral analysis of sulfamethoxazole.
abstract: Fourier transform infrared (FTIR) and FT-Raman spectra have been recorded and extensive spectroscopic investigations have been carried out on Sulfamethoxazole (SMX). The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method (DFT) using 6-31G(d,p) basis set. The vibrational frequencies were calculated and scaled values were compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. (13)C and (1)H NMR chemical shifts results were given and are in agreement with the corresponding experimental values. The theoretically constructed FT-IR and FT-Raman spectra exactly coincide with experimental one. Besides, NBO, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations.
authors.affiliation: Department of Physics, Vellore Institute of Technology, Tamil Nadu, India.
authors.forename: S P
authors.initials: SP
authors.lastname: Vijaya Chamundeeswari
authors.forename: E
authors.initials: E
authors.lastname: James Jebaseelan Samuel
authors.forename: N
authors.initials: N
authors.lastname: Sundaraganesan
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013420:Sulfamethoxazole / Q000737:chemistry*; D014732:Vibration
chemical_list: D013420:Sulfamethoxazole
keywords: DFT; NBO; NMR; Sulfamethoxazole; UV–Vis; Vibrational spectra