联7氮杂吲哚类化合物的合成与性质研究.pdf

一I黜荆一论文题目:联(7一氮杂吲哚)类化合物的合成与住质研究一一一专业:化学硕士生:贺中梁指导教师:张祥摘要签名: 签名:么凌么乡∑,矿、,。矿联(7-氮杂吲哚)是一类全新的氮杂环化合物,可作为良好的配体合成过渡金属络合物,在制备新型的发光材料和催化剂方面拥有广阔的前景。本论文以5,5’.,2’.联吡啶为原料,合成四种联(7一氮杂吲哚)类化合物:2,2’.,6’.联氮杂吲哚(A)、2,2’.二().6,6,.联氮杂吲哚(B)、2,2’-二(吡啶-3-基)-6,6’.联氮杂吲哚(C)和2,2’.二().6,6’.联氮杂吲哚(D)。并且通过单晶衍射和Hl-NMR实验对化合物A的结构和性质进行了分析和表征。实验结果表明:四种联(7-氮杂吲哚)化合物的稀溶液在近紫外区都有很强紫外吸收,同时发出很强的蓝色荧光, 将可作为良好的发光材料。在实验基础上,本论文采用量子化学方法对A、B、C、D、联()、2,2,.二(萘-a. 基)-6,6’-联氮杂吲哚及他们的异构体进行了理论研究。首先采用密度泛函B3LYP的方法对上述化合物进行全优化,并用TDDFT方法优化其Sl激发态结构,计算其吸收光谱和发射光谱。考虑到溶剂化效应,我们用PCM模型计算上述化合物分别在THF、DMF和乙醇溶剂中的几何结构、吸收和发射光谱,并与实验结果进行了对照。【关键词】联(7一氮杂吲哚)荧光密度泛函【论文类型】基础研究山西师范大学学位论文 Abstract Title: The study ofSynthesis andCharacterization of Bi(7-azaindole) Majior: Name: Chemistry He Zhong-liang Signature: SuperVisor:Zhang Xiang Signature: Abstract Bil7-azaindoIe)is anew kind ofnitrogen pound. It Can be used aS a good¨gand to syntheSize many transnion pIexeS,thUS ithaS broad proSpeCt inthe prepa隋tion ofnew Iight-emittjng materiaIs and cataIysts. In this articIe, 2,2’-benzene-6,6,-bil7—azaindoIe)IA), 2,2’-伫-‘2-科ndyIⅪ一6,伊-bi‘7嚎zaindoIe’‘Bk2,2’·仁-‘3-pyndyI)l-6,6’-bi‘7-az aindoIe)‘C) and 2,2,-【2·‘4一pyndyI)】-6,6’-bil7-azaindoIe)ID) are syn仙esized wi伯5,5’-dime椭yI-2,2’-bil7-azaindoIe)as怕w materiaI- CompIex A iS determined by the SingIe cryStaI expenment and H1-NMR expenment,and UV spect隐S and fIUo怕ScenCe speCt怕S of the bur kinds pounds were CharaCtenzed. Expenmental resuIts show that:the●bur kinds afbil7-pound indiIute soIution haVe Very strong uItraVioIet absorption inthe near UItraVioIet the Same time,they giVe out astrong bIUe们uorescenCe and wi¨be used as good Iuminescent matenaIs. Based on the expe—ment,Cha隐Cteriza嫡onS and Iuminescence 山西师范大学学位论文 properties ofA,B,C,D,bil7-azaindoIe),2,2’·【2一Ia-naphthyI)1-6,6’- bil7-azaindoIe)and their isomendeswere theoretica¨y expIoredby theoretiCaI ¨geometry optimizations ofthe ground and excited sjnglet eIectronic states were done atthe B3LYP IeveI inthe gas phas