CAJ | 학술논문

应用密度泛函理论(DFT)和含时密度泛函理论(TODFT)方法及连续极化模型研究了六种荧光材料分子基态和第一激发态的电子结构性质.这六种分子是:3-(二氰亚甲基)-5,5-二甲基-1-(3-[9-(2-乙基-己基)-咔唑基]-乙烯基)环己烷(DCDHCC),DCDHCC2,3-二氰亚甲基)-5,5-二甲基-1-(4-二苯基氨基-苯乙烯基)环己烷(DCDPC),DCDPC2,3-(二氰亚甲基)-5,5-二甲基-1-(4-[9-咔唑基]-乙烯基)环己烷(DCDCC)和3-(二氰亚甲基)-5,5-二甲基-1-(4-二甲基氨基-苯乙烯基)环己烷(DCDDC).它们可作为有机发光显示器件的发光材料.比较了PBE0、M06、BMK、M062X和CAM-B3LYP五种泛函,其中BMK方法很好地再现了各个分子在丙酮溶剂中的吸收和发射光谱.同时计算了分子的电子亲和能和电离势并用于评价分子的电荷注入性质.研究表明,当使用双π乔和双受体时,分子的发射光谱会红移到理想的发光区域.据此设计了两个新的分子DCDCC2和DCDDC2,它们分别是DCDCC和DCDDC的双支对应分子.计算结果表明这两个分子也具有作为荧光发射体的良好性质.
응용밀도범함이론(DFT)화함시밀도범함이론(TODFT)방법급련속겁화모형연구료륙충형광재료분자기태화제일격발태적전자결구성질.저륙충분자시:3-(이청아갑기)-5,5-이갑기-1-(3-[9-(2-을기-기기)-잡서기]-을희기)배기완(DCDHCC),DCDHCC2,3-이청아갑기)-5,5-이갑기-1-(4-이분기안기-분을희기)배기완(DCDPC),DCDPC2,3-(이청아갑기)-5,5-이갑기-1-(4-[9-잡서기]-을희기)배기완(DCDCC)화3-(이청아갑기)-5,5-이갑기-1-(4-이갑기안기-분을희기)배기완(DCDDC).타문가작위유궤발광현시기건적발광재료.비교료PBE0、M06、BMK、M062X화CAM-B3LYP오충범함,기중BMK방법흔호지재현료각개분자재병동용제중적흡수화발사광보.동시계산료분자적전자친화능화전리세병용우평개분자적전하주입성질.연구표명,당사용쌍π교화쌍수체시,분자적발사광보회홍이도이상적발광구역.거차설계료량개신적분자DCDCC2화DCDDC2,타문분별시DCDCC화DCDDC적쌍지대응분자.계산결과표명저량개분자야구유작위형광발사체적량호성질.
The electronic and geometrical structures of the ground and excited states of six fluorescent emitters,namely 3-(dicyanomethylene)-5,5-dimethyl-1-(3-[9-(2-ethyl-hexyl)-carbazol]-vinyl) cyclohexene (DCDHCC),DCDHCC2,3-(dicyanomethylene)-5,5-dimethyl-1(4-diphenylamino-styryl) cyclohexene (DCDPC),DCDPC2,3-(dicyanomethylene)-5,5-dimethyl-1-(4-[9-carbazol]-styryl)cyclohexene (DCDCC),and 3-(dicyanomethylene)-5,S-dimethyl-1-(4-dimethylamino-styryl)cyclohexene (DCDDC) which were specifically designed for organic light-emitting diodes (OLEDs),were studied using density functional theory (DFT） and time-dependent OFT (TDDFT) in conjunction with polarizable continuum models (PCMs).Five hybrid functionals,PBE0,M06,BMK,M062X,and CAM-B3LYP,were used and compared.The experimental spectra of the molecules in acetone solvent were precisely reproduced with the BMK functional.The ionization potential and the electron affinity were calculated to access the properties of the molecules in charge injection.It was found that,when double π-bridges and acceptors were used,the emission of emitters red-shifted to the optimal emitting region.Two brand new molecules,DCDCC2 and DCDDC2,which are the double-branched counterparts of DCDCC and DCDDC,respectively,have been designed.The calculated properties of DCDCC2 and DCDDC2 in spectra and charge injection suggested that they would be as effective in their capacities as fluorescent emitters as the above six emitters.