原子与分子物理学报2017，Vol.34Issue(5)：839-846,8.DOI:10.3969/j.issn.1000-0364.2017.05.007
苯乙烯化苯酚的密度泛函研究
Density functional study of styrenated phenol
摘要
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 lev-els, the attributes of the highest occupied molecular orbital ( HOMO) and the lowest unoccupied molecular orbit-al ( 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.关键词
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)Key words
styrenated phenol/density functional theory ( DFT )/frontier molecular orbital ( FMO )/infrared absorption spectrum ( IR )/nuclear magnetic resonance ( NMR )/ultraviolet -visible absorption spectroscopy ( UV-Vis)分类
数理科学引用本文复制引用
何伟平,黄菊,王德堂,刘晓静..苯乙烯化苯酚的密度泛函研究[J].原子与分子物理学报,2017,34(5):839-846,8.基金项目
徐州市科技计划社会发展项目(KC15SH064) （KC15SH064）
