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头孢氨苄的密度泛函研究

Wei-Ping HE,Ju HUANG, Miao-Hui CHEN, Zhen-Jie JIANG,De-Tang WANG

Journal of Sichuan University(Natural Science Edition)（2018）

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Abstract
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.
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Key words
Cefalexin,Density functional theory (DFT),Frontier molecular orbital (FMO),Infrared absorption spectrum (IR),Nuclear magnetic resonance (NMR),Ultraviolet-visible absorption spectroscopy (UV-Vis)
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