CAJ | 학술논문

利用密度泛函理论（ DFT）和组态相互作用的CIS方法研究蒽醌衍生物的几何构型、电子结构和光谱性质。在优化构型的基础上，利用含时密度泛函理论计算吸收光谱和发射光谱，计算结果与实践吻合较好。研究表明在分子中羟基的引入使吸收和发射光谱均发生红移（达到可见光区），同时不同的取代位点对光谱也会产生一定的影响。此外，利用分子轨道分析方法对电子跃迁类型进行标识，证实电子跃迁的本质特征。
이용밀도범함이론（ DFT）화조태상호작용적CIS방법연구은곤연생물적궤하구형、전자결구화광보성질。재우화구형적기출상，이용함시밀도범함이론계산흡수광보화발사광보，계산결과여실천문합교호。연구표명재분자중간기적인입사흡수화발사광보균발생홍이（체도가견광구），동시불동적취대위점대광보야회산생일정적영향。차외，이용분자궤도분석방법대전자약천류형진행표식，증실전자약천적본질특정。
The density functional theory ( DFT) is used to compute the ground -state geometries of naph-thoquinone derivatives , and lowest singlet excited-state geometries of them have been investigated by the singles configuration interaction (CIS) method.The absorption and emission spectra are calculated by time -dependent DFT ( TDDFT) on the basis of the ground -and excited-state geometries , respectively .Our calculations are in good agreement with the available experimental results .The calculated results show that with the introduction of hydroxyl the red-shift was found in the absorption and emission , and the range of spectra reach the visible re-gion.Furthermore , in the absorptions electron transition type was identified from the point -view of molecular orbitals.Study of the effect of hydroxyl and site on spectra can provide the helpful information on further desig -ning molecular devices .