计算机与应用化学
計算機與應用化學
계산궤여응용화학
COMPUTERS AND APPLIED CHEMISTRY
2011年
3期
261-264
,共4页
易玲%王学业%任翠环%苗媛%金鑫
易玲%王學業%任翠環%苗媛%金鑫
역령%왕학업%임취배%묘원%금흠
OLEDs%喹啉%喹喔啉%含时密度泛函理论(TD-DFT)
OLEDs%喹啉%喹喔啉%含時密度汎函理論(TD-DFT)
OLEDs%규람%규악람%함시밀도범함이론(TD-DFT)
OLEDs%oligoquinolines%oligoquinoxaline%time dependent density functional theory (TD-DFT)%thiophene
N-型喹啉与噻吩共轭嵌断共低聚物,6,6'-双(5-甲基-噻吩-2-)4-苯基喹啉(B1TPQ),6,6'-双(2-2'-噻吩-5-)-4-苯基喹啉(B2TPQ),6,6'-双(2,2',5'2"-噻吩-5-)4-苯基喹啉(B3TPQ),均可用于有机发光二极管(OLEDs).本文为了揭露n-型共轭嵌断共低聚物的电子和光学性质,设计出了与B1TPQ,B2TPQ,B3TPQ结构相似的一系列新的化合物(BITPQX,B2TPQX和B3TPQX).用B3LYP密度泛函理论计算了中性分子的HOMO-LUMO能隙(△E),电离势(Ip)和电子亲和势(Ea),对于B1TPQ(B1TPQX),B2TPQ(B2TPQX),和B3TPQ(B3TPQX),聚合物的电子亲和势分别为6.18(6.33),5.95(6.05)和5.69eV(5.76 eV),这说明B3TPQ和B3TPQX的空穴注入和传输是最容易的,由于噻吩嵌段链的长度是最大的.本文还用含时密度泛函理论(TD-DFT)计算了最低激发能(Eg)和吸收光谱,计算得到的最大吸收波长为:403nm(B1TPQ)＜447nm(B2TPO)＜492 nm(B3TPQ),419 nm(B1TPQX)＜471nm(B2TPQX)＜523nm(B3TPQX),吸收波长逐渐发生红移.计算结果表明,改变噻吩嵌段链的长度可显著地影响低聚物的光谱性能.
N-型喹啉與噻吩共軛嵌斷共低聚物,6,6'-雙(5-甲基-噻吩-2-)4-苯基喹啉(B1TPQ),6,6'-雙(2-2'-噻吩-5-)-4-苯基喹啉(B2TPQ),6,6'-雙(2,2',5'2"-噻吩-5-)4-苯基喹啉(B3TPQ),均可用于有機髮光二極管(OLEDs).本文為瞭揭露n-型共軛嵌斷共低聚物的電子和光學性質,設計齣瞭與B1TPQ,B2TPQ,B3TPQ結構相似的一繫列新的化閤物(BITPQX,B2TPQX和B3TPQX).用B3LYP密度汎函理論計算瞭中性分子的HOMO-LUMO能隙(△E),電離勢(Ip)和電子親和勢(Ea),對于B1TPQ(B1TPQX),B2TPQ(B2TPQX),和B3TPQ(B3TPQX),聚閤物的電子親和勢分彆為6.18(6.33),5.95(6.05)和5.69eV(5.76 eV),這說明B3TPQ和B3TPQX的空穴註入和傳輸是最容易的,由于噻吩嵌段鏈的長度是最大的.本文還用含時密度汎函理論(TD-DFT)計算瞭最低激髮能(Eg)和吸收光譜,計算得到的最大吸收波長為:403nm(B1TPQ)＜447nm(B2TPO)＜492 nm(B3TPQ),419 nm(B1TPQX)＜471nm(B2TPQX)＜523nm(B3TPQX),吸收波長逐漸髮生紅移.計算結果錶明,改變噻吩嵌段鏈的長度可顯著地影響低聚物的光譜性能.
N-형규람여새분공액감단공저취물,6,6'-쌍(5-갑기-새분-2-)4-분기규람(B1TPQ),6,6'-쌍(2-2'-새분-5-)-4-분기규람(B2TPQ),6,6'-쌍(2,2',5'2"-새분-5-)4-분기규람(B3TPQ),균가용우유궤발광이겁관(OLEDs).본문위료게로n-형공액감단공저취물적전자화광학성질,설계출료여B1TPQ,B2TPQ,B3TPQ결구상사적일계렬신적화합물(BITPQX,B2TPQX화B3TPQX).용B3LYP밀도범함이론계산료중성분자적HOMO-LUMO능극(△E),전리세(Ip)화전자친화세(Ea),대우B1TPQ(B1TPQX),B2TPQ(B2TPQX),화B3TPQ(B3TPQX),취합물적전자친화세분별위6.18(6.33),5.95(6.05)화5.69eV(5.76 eV),저설명B3TPQ화B3TPQX적공혈주입화전수시최용역적,유우새분감단련적장도시최대적.본문환용함시밀도범함이론(TD-DFT)계산료최저격발능(Eg)화흡수광보,계산득도적최대흡수파장위:403nm(B1TPQ)＜447nm(B2TPO)＜492 nm(B3TPQ),419 nm(B1TPQX)＜471nm(B2TPQX)＜523nm(B3TPQX),흡수파장축점발생홍이.계산결과표명,개변새분감단련적장도가현저지영향저취물적광보성능.
The type conjugated oligoquinoline with thiophene endgroups, oligothiophene-b-oligoquinoline-b-oligothiophene triblock co-oligomers,6,6′-bis-(5-methlythiophenyl-2-yl)-4-phenylquinoline(B1TPQ), 6,6′-bis-(2,2-bithiophenyl-5-yl)-4-phenylquinoline (B2TPQ), and 6,6′-bis- (2,2′,5′,2″-terthiophenyl-5-yl)-4-phenylquinoline(B3TPQ) are new materimals for organic light-emitting diodes(OLEDs). This paper attempted to expose the rules of the electronic and spectroscopic properties for n-type triblock co-oligomers, the electronic structures and optical properties of compounds (BITPQX, B2TPQX and B3TPQX) which are similar to B1TPQ, B2TPQ and B3TPQ were studied in this paper. The electronic properties of the neutral molecules, HOMO-LUMO gaps (ΔE), ionization potential (Ip) and electron affinity (Ea) were calculated using B3LYP density functional theory. For B1TPQ (B1TPQX), B2TPQ (B2TPQX), and B3TPQ (B3TPQX), the energies required to create a hole in the oligomers are around 6.18(6.33), 5.95(6.05), and 5.69 eV(5.76 eV), respectively. These results demonstrate that B3TPQ and B3TPQX have more balanced charge injection/transport and efficient charge recombination due to the larger oligothiophene blocks. The lowest excitation energies(Eg) and the absorption wavelength were calculated using the time dependent density functional theory (TD-DFT). The calculated absorption spectra data are 403 nm (B1TPQ) ＜447 nm (B2TPQ) ＜492 nm (B3TPQ) and 419 nm (B1TPQX) ＜471 nm (B2TPQX) ＜523 nm (B3TPQX), which exhibit red shifts to some extent. This may be resulted from the electron with drawing strength or the chain length of the oligothiophene blocks. These calculations show that each oligomer is significantly affected by the chain length of the oligothiophene blocks.
