Vibrational spectroscopy and density functional theory study of sulfamethoxazole
Sulfamethoxazole(SMX)is a broad-spectrum sulfonamide antibiotic.In this study,the B3LYP method of density functional theory(DFT)was used to optimize the initial configuration at the level of the B3LYP/6-311++G(d,p)basis set,and the most stable molecular structure was obtained.The bond length,bond angle and dihedral angle patameter values of SMX were given,and the molecule exhibited a non-planar structure.The frequency calculation was conducted at the same basis set level,and the infrared and Ra-man spectra of SMX were corrected and plotted using a frequency correction factor of 0.9630.The spectral bands were found to be mainly distributed in the frequency bands of 3600-2800 cm-1 and 1700-300 cm-1,and there are good agreement between the theoretically calculated and experimentally measured values,indicating that the DFT calculation method is desirable and credible.The GaussView 6.0 software package and the calcu-lated potential energy distribution were used to assign each vibration mode within the frequency range.In addi-tion,the electrostatic potential and frontline molecular orbitals of the SMX molecule were calculated and analyzed using the Multiwfn and VMD programs to predict the reactive sites of the molecule.These results provide basic data for detecting the vibration spectrum of SMX and are technical reference for its structural identification.
国家科技期刊平台
NSTL
万方数据
维普
