摘要
运用密度泛函理论对7-吡啶吲哚可能存在的构型进行优化,计算异构体的几何构型、电子结构、前线分子轨道;应用含时密度泛函理论计算了异构体b,c和e的电子光谱性质以及溶剂效应对光谱性质的影响.结果表明,溶剂极性的增加使b的电子光谱蓝移,而c和e的电子光谱红移,且溶剂极性对最大吸收波长影响幅度较小.前线分子轨道分析,表明该类化合物的主要吸收光谱主要对应于分子中的HOMO→LUMO电子跃迁,且为π→π*跃迁.
Time-dependent density functional theory（TD-DFT） was used to study the electronic specta of the isomeric of 7-（pyridyl）indole.The geometric structures,electronic structures,frontier molecular（FMO） and electronic absorption spectra of the compounds b,c and e,were investigated.The results indicate that compound b is more stable than others.The results show that the electronic absorption spectrum of compound b suffer bathochromic-shift with increasing of solvent polarities;but c and e suffer hypochromatic shift with increasing of solvent polarities,and the results indicate that solvent polarities had less influence for maximum absorption spectrum.In addition,the frontier molecular orbital compounds was analysed,which shows that maximum absorption bands mainly originate from the electronic transitions the HOMO to the LUMO,as π→π＊.
出处
《分子科学学报》
CAS
CSCD
北大核心
2012年第2期172-176,共5页
Journal of Molecular Science
基金
江苏高校优势学科建设工程资助项目
徐州医学院院课题资助项目(08kJ36)
