%0 Journal Article
%T 苯乙烯化苯酚的密度泛函研究<br>Density functional study of styrenated phenol
%A 何伟平
%A 黄菊
%A 王德堂
%A 刘晓静
%J 原子与分子物理学报
%D 2017
%X 摘 要：以苯乙烯化苯酚(SP-2)为研究对象，采用密度泛函理论的M06-2X/6-311g(d,p)方法，进行了分子结构优化。在此基础上，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)进行了模拟计算。根据能级和分子轨道计算结果，主要讨论了苯乙烯化苯酚的最高占据轨道(HOMO)和最低空轨道(LUMO)的特点；获得了红外光谱(IR)、核磁共振谱(NMR)、紫外-可见吸收光谱(UV-Vis)计算结果，并对谱图数据进行了分析讨论。<br>Abstract: The molecule of styrenated phenol was investigated with the density functional theory (DFT), and the molecular geometry was optimized by utilizing M06-2X method at the levels of 6-311g(d,p). Based on the optimized geometry, the molecular orbitals, the energies levels, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (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 orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were mainly discussed. The simulated 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.
%K 苯乙烯化苯酚 密度泛函(DFT) 前线轨道(FMO) 红外光谱(IR) 核磁共振谱(NMR) 紫外-可见吸收光谱(UV-Vis)&lt
%K br&gt
%K styrenated phenol density functional theory (DFT) frontier molecular orbital (FMO) infrared absorption spectrum (IR) nuclear magnetic resonance (NMR) ultraviolet-visible absorption spectroscopy (UV-Vis)
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=17014&flag=1