新型苯并呋喃噻吩(吲哚)二酮染料的密度泛函理论研究  

Study on Benzofuranthiophenedione and Benzofuranindoledione with Density Functional Theory

作　　者：任洁[1] 吴志敏[1] 刘旭峰[1] 罗华达 

机构地区：[1]广东职业技术学院轻化工程系,广东佛山528041

出　　处：《广州化学》2015年第2期32-36,共5页Guangzhou Chemistry

基　　金：广东省高等学校优秀青年教师培养计划项目(Yq2013173)

摘　　要：在密度泛函理论(DFT)的B3LYP/6-31G*水平上对8个苯并呋喃噻吩(吲哚)二酮染料进行理论计算,分析了CH3、OCH3、Br对染料母体的几何结构、稳定性和能量的影响。并应用含时的密度泛函理论(TD-DFT)在同样水平下计算它们的电子光谱。结果发现:母体被取代后能量降低,结构变稳定;8个苯并呋喃噻吩(吲哚)二酮染料的最低单重激发态均主要源自HOMO-LOMO(π-π*)跃迁。Density functional theory B3LYP with 6-31G＊ basis set had been used to investigate the new dyes of benzofuranthiophenedione and benzofuranindoledione. The substitution with CH3, OCH3 and Br effected on the geometry, stability and energy of the parents which had been discussed in detailed. The electronic spectra were calculated by the time-dependent density （TD-DFT） at the same level. The calculated results showed that the energy was lower when the parents were with substitutes. The results also showed that the first singlet excited state of benzofuranthiophenedione and benzofuranindoledione resulted from the electron transition from the highest occupied MO （HOMO） to the lowest occupied MO （LUMO）.

关 键 词：苯并呋喃噻吩二酮 苯并呋喃吲哚二酮 密度泛函理论 电子光谱 

分 类 号：O641[理学—物理化学]