CAJ | 학술논문

研究了一类结构对称的新型齐聚(3-甲基噻吩)(二聚体Br2MT和四聚体Br4MT)的电子结构和分子堆积形式.结果表明,随着链的增长,新合成的Br4MT溶液比Br2MT溶液(溶剂CHCl3)的最大紫外吸收波长红移约60 nm, Br2MT和Br4MT的π电子轨道重叠度及斯托克斯位移均较大；广角XRD晶体结构分析表明,该类齐聚(3-甲基噻吩)的π-π堆积晶面间距比聚(3-烷基噻吩)减小了约0.08 nm,分子堆积形式主要为π-共轭平面的堆积,其分子结构趋向于紧密堆积.该结构对称齐聚(3-甲基噻吩)的电子结构和分子堆积形式有利于提高其电荷传输能力.
연구료일류결구대칭적신형제취(3-갑기새분)(이취체Br2MT화사취체Br4MT)적전자결구화분자퇴적형식.결과표명,수착련적증장,신합성적Br4MT용액비Br2MT용액(용제CHCl3)적최대자외흡수파장홍이약60 nm, Br2MT화Br4MT적π전자궤도중첩도급사탁극사위이균교대；엄각XRD정체결구분석표명,해류제취(3-갑기새분)적π-π퇴적정면간거비취(3-완기새분)감소료약0.08 nm,분자퇴적형식주요위π-공액평면적퇴적,기분자결구추향우긴밀퇴적.해결구대칭제취(3-갑기새분)적전자결구화분자퇴적형식유리우제고기전하전수능력.
The electronic structure and molecular packing of novel oligo(3-methylthiophenes), that is dimer (Br2MT) and tetramer(Br4MT), with highly regiosymmetric structure were synthesized and investigated. The maximum UV absorption band of Br4MT in dilute chloroform solution was found at 331 nm, exhibiting a red shift of 60 nm to that of Br2MT chloroform solution. An increasedπ-orbital overlap and large Stokes shift were observed in the electronic spectra of Br2MT and Br4MT. As identified by wide-angle X-ray structure analysis, the π-stacking distance in the crystals of the oligo(3-methylthiophenes) gave 0. 08 nm lower than that of poly (3-alkylthiophenes) . The molecular packing arrangements showed a well-ordered lamellar structure resulting from strongly π-stacking of the thiophene rings. The electronic structure and molecular packing of the regio-symmetric oligo(3-methylthiophenes) were favorable for the enhancement of charge transport properties.