头孢氨苄的密度泛函研究

Density functional study of cefalexin

摘要:

以头孢氨苄为研究对象，采用密度泛函理论的b3lyp/6-311g(d,p)方法，进行分子结构全优化。并对其分子轨道、能级、最高占据轨道(HOMO)和最低空轨道(LUMO)、红外光谱(IR)、核磁共振谱(NMR)、紫外-可见吸收光谱(UV-Vis)进行了量子力学计算。根据能级和前线分子轨道的计算结果，讨论了头孢氨苄的最高占据轨道(HOMO)和最低空轨道(LUMO)的特点；根据红外光谱(IR)、核磁共振谱(NMR)、紫外-可见吸收光谱(UV-Vis)的计算结果，对谱图数据进行了简要分析及讨论。

Abstract:

The molecule of cefalexin was investigated with the density functional theory (DFT), and the molecular geometry was optimized by utilizing b3lyp method at the levels of 6-311g(d,p). Based on the optimized geometry, the molecular orbitals, the energies levels, the highest occupied molecular orbitals (HOMO) and the lowest unoccupied molecular orbitals (LUMO), the infrared absorption spectrum (IR), the nuclear magnetic resonance (NMR), and the ultraviolet-visible absorption spectroscopy (UV-Vis) have been obtained with the density functional theory (DFT). According to the calculation results of the molecular orbitals and energies levels, the attributes of the highest occupied molecular orbitals (HOMO) and the lowest unoccupied molecular orbitals (LUMO) were discussed. The calculation results of the infrared absorption spectrum (IR), the nuclear magnetic resonance (NMR), and the ultraviolet-visible absorption spectroscopy (UV-Vis) were obtained, and the spectral data were concisely analyzed and discussed.