原子与分子物理学报2024，Vol.41Issue(3)：45-52,8.DOI:10.19855/j.1000-0364.2024.031007
磺胺甲恶唑的振动光谱和密度泛函理论研究
Vibrational spectroscopy and density functional theory study of sulfamethoxazole
摘要
Abstract
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.关键词
磺胺甲恶唑/振动光谱/密度泛函理论/静电势/前线分子轨道Key words
Sulfamethoxazole/Vibration spectrum/Density functional theory/Electrostatic potential/Frontier molecular orbit分类
化学化工引用本文复制引用
吕少岩,张静,于倩,刘春..磺胺甲恶唑的振动光谱和密度泛函理论研究[J].原子与分子物理学报,2024,41(3):45-52,8.基金项目
国家自然科学基金(51878421) （51878421）
