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.
The molecule of cefalexin was investigated with the density functional theory （DFT）, and the molecular geometry was optimized by utilizing b31yp 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 re- sults of the infrared absorption spectrum （IR）, the nuclear magnetic resonance （NMR）, and the ultravi- olet-visible absorption spectroscopy （UV-Vis） were obtained, and the spectral data were concisely ana- lyzed and discussed.
作者
何伟平
黄菊
陈秒慧
蒋振杰
王德堂
HE Wei-Ping;HUANG Ju;CHEN Miao-Hui;JIANG Zhen-Jie;WANG De-Tang(School of Chemical Engineering, Xuzhou College of Industrial Technology, Xuzhou, 221140, China;School of Chemistry ＆ Chemical Engineering, Xuzhou Institute of Technology, Xuzhou, 221111, China;Jiangsu Province Engineering Technology Research and Development Center of New Chemical Materials, Xuzhou College of Industrial Technology, Xuzhou, 221140, China)
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2018年第3期564-570,共7页
Journal of Sichuan University(Natural Science Edition)
基金
徐州市科技计划社会发展项目(KC15SH064)
徐州工业职业技术学院科技基金(XGY201607)
作者简介
何伟平（1983-），男，讲师，主要研究方向为理论计算化学．E—mail：252927740@qq．com
