方酸菁染料结构与电子性质的分子轨道法研究  

The structure and electronic properties of indolenium squaraine cyanine dyes by modified PPP MO method

作　　者：王学杰[1] 

机构地区：[1]浙江教育学院化学系,浙江杭州310012

出　　处：《计算机与应用化学》2003年第1期125-128,共4页Computers and Applied Chemistry

基　　金：浙江省教委基金;浙江教育学院基金

摘　　要：采用改进的半经验分子轨道法(PPP—SCF—MO)计算了8种吲哚方酸菁染料分子的电子结构和电子光谱,计算得到的最大吸收峰波长与实验值较好的一致,计算得到的荧光跃迁能ΔE_(fl)与荧光峰波数υ_(fl)存在如下关系:υ_(fl)=10.664ΔE_(fl)-3.1299(k·cm^(-1)),r=0.9721。计算得到的前线轨道能量E_(HOMO)和电子跃迁能E_(abs)与氧化电位E_(1/2,OX)存在如下关系:E_(1/2,OX)=0.520(-E_(HOMO))+4.291E_(abs)-11.100,r=0.909。并讨论了电子结构与光谱性能的关系。The structure and electronic properties of 8 indolenium squaraine cyanine dyes were evaluated by means of the modified PPP-SCF-MO method with variable R, β approximation. The calculated wavelengths of maximum absorption are in good agreement with experimental results . It was found that there exists a good correlated relationship between the wavenumber of fluorescence maximum uft and the calculated fluorescence emission energy △Eft , as uft = 10.6649 △Eft 3.1299(k · cm-1) , r = 0.9721 , and there exist a good binomial linear equation between the calculated energy of HOMO orbit EHOMO the energy of excite Eabs and the oxidation potential as E1/2,ox = 0.520( - EHOMO) + 4.291 Eabs - 11.100, r = 0.909 . The relationship between electronic structure of molecular and properties of electronic spectra has been discussed .

关 键 词：吲哚方酸菁 分子轨道法 PPP-SCF-MO 电子光谱 方酸染料 氧化电位 

分 类 号：O621.13[理学—有机化学]