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电荷传输是有机电子材料的重要性质. 根据Marcus理论模型, 电荷传输为电子-电子相互作用和电子-声子相互作用过程, 电子-声子相互作用耦合强度越大, 重组能越大, 不利于电荷传输. 电子-电子相互作用耦合强度越大, 电荷传输矩阵元越大, 有利于电荷传输. 对含1, 2, 4-三唑、1, 2, 3-三唑和1, 2, 3-三氮-2, 3环戊烯边链的苯并菲衍生物分子的电荷传输性质进行理论研究. 结果表明, 含1, 2, 3-三唑的苯并菲衍生物分子的空穴传输速率和电子传输速率相当, 速率常数为21012s-1. 含1, 2, 4-三唑的苯并菲衍生物分子的空穴传输速率常数为51012s-1, 约为电子传输速率常数的10倍. 含1, 2, 3-三氮-2, 3环戊烯的苯并菲衍生物分子的电子传输速率常数为31012s-1, 约为空穴传输速率常数的10倍. 目标分子的空穴传输或电子传输速率主要受传输矩阵元的影响, 即电子-电子相互作用耦合强度的大小决定传输速率的变化.Charge transport is one of the most important properties in organic electronic materials. On the basis of Marcus theory, the charge-transfer is the course of electron-electron interaction and electron-phonon interaction, and the greater the electron-phonon interaction coupling strength, the greater the reorganization energy is, which is not conducive to the charge transport. The greater the electron-electron interaction coupling strength, the greater the charge transfer matrix element is, which is beneficial to the charge transport. Charge transport properties of triphenylene derivative discogens molecules with a 1, 2, 3-triazole, 1, 2, 4-triazole or 1, 2, 3-trinitrogen-2, 3- cyclopenten side chain are investigated computationally. The results show that the electronic mobility and the hole mobility of 1, 2, 3-triazole triphenylene derivative are nearly equal, and the rate constant is 21012s-1. The hole transfer rate constant of the 1, 2, 4-triazole triphenylene derivative molecules is 51012s-1, which is ten times higer than the electronic transfer rate constant. Triphenylene containing 4, 5-dihydro-1, 2, 3-triazole has better electronic mobility but smaller hole mobility than triphenylene discogens containing 1, 2, 3-triazole or 1, 2, 4-triazole, and the electronic mobility is 31012s-1, which is equal to ten times of the hole mobility. The hole transfer or electron transfer rate of the target molecules is affected mainly by the transfer matrix element, in other words, electron-electron interaction coupling strength determines the magnitude of mobility rate variation.
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Keywords:
- triphenylene /
- charge transport /
- triazole /
- cyclopentene
[1] Schmidt-Mende L, Fechtenk? tter A, Müllen K, Moons E, Friend R H, MacKenzie J D 2001 Science 293 1119
[2] Sergeyev S, Pisula W, Geerts Y H 2007 Chem. Soc. Rev. 36 1902
[3] Laschat S, Baro A, Steinke N, Giesselmann F, Hägele C, Scalia G, Judele R, Kapatsina E, Sauer S, Schreivogel A, Tosoni M 2007 Angew. Chem. Int. Ed. 46 4832
[4] Feng X,Marcon V, PisulaW, HansenMR, Kirkpatrick J, Grozema F, Andrienko D, Kremer K, Müllen K 2009 Nat. Mater. 8 421
[5] Bai Y F, Zhao K Q, Hu P,Wang B Q, Shimizu Y 2009 Mol. Cryst. Liq. Cryst. 509 60
[6] Ji H, Zhao K Q, Yu WH,Wang B Q, Hu P 2009 Sci. China Ser. B Chem. 52 975
[7] Kumar S 2004 Liq. Cryst. 31 1037
[8] Chen J R, Cai J, Xu B Y, Li Q, Zhao K Q 2008 Chin. J. Chem. 26 2292
[9] Chen J R, Huang C R, Xu B Y, Li Q, Zhao K Q 2009 Sci. China Ser B Chem. 52 1192
[10] Sun D G, Ding F J, Zhao K Q 2008 Acta Chim. Sinica 66 738 (in Chinese)[孙定光, 丁涪江, 赵可清 2008 化学学报 66 738]
[11] Conte G, Ely F, Gallardo H 2005 Liq. Cryst. 32 1213
[12] Gallardo H, Bortoluzzi A J, Santos D M P O 2008 Liq. Cryst. 35 719
[13] Yu W H, Nie S C, Bai Y F, Jing Y, Wang B Q, Hu P, Zhao K Q 2010 Sci. China Ser B Chem. 53 1134
[14] Zhao K Q, Bai Y F, Hu P,Wang B Q, Shimizu Y 2009 Mol. Cryst. Liq. Cryst. 509 819
[15] Yang Y, Zhao K Q, Yu W H, Wang B Q, Hu P 2010 Key Eng. Mater. 428–429 135
[16] Lemaur V, Filho D A, Coropceanu V, Lehmann M, Geerts Y, Piris J, Debije M G, Craats A M, Senthikumar K, Siebbeles L D A, Warman J M, Bredas J L, Cormil J 2004 J. Am. Chem. Soc. 126 3271
[17] Cornil J, Lemaur V, Calbert J P, Bredas J L 2002 Adv. Mater. 14 726
[18] Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Zakrzewski V G, Montgomery J A, Stratmann Jr R E, Burant J C, Dapprich S, Millam J M, Daniels A D, Kudin K N, Strain M C, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson G A, Ayala P Y, Cui Q, Morokuma K, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Cioslowski J, Ortiz J V, Baboul A G, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Andres J L, Gon-zalez C, Head-Gordon M, Replogle E S, Pople G A 2003 Gaussian 03, Revision B. 05, Gaussian, Inc. Pittsburgh PA
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[1] Schmidt-Mende L, Fechtenk? tter A, Müllen K, Moons E, Friend R H, MacKenzie J D 2001 Science 293 1119
[2] Sergeyev S, Pisula W, Geerts Y H 2007 Chem. Soc. Rev. 36 1902
[3] Laschat S, Baro A, Steinke N, Giesselmann F, Hägele C, Scalia G, Judele R, Kapatsina E, Sauer S, Schreivogel A, Tosoni M 2007 Angew. Chem. Int. Ed. 46 4832
[4] Feng X,Marcon V, PisulaW, HansenMR, Kirkpatrick J, Grozema F, Andrienko D, Kremer K, Müllen K 2009 Nat. Mater. 8 421
[5] Bai Y F, Zhao K Q, Hu P,Wang B Q, Shimizu Y 2009 Mol. Cryst. Liq. Cryst. 509 60
[6] Ji H, Zhao K Q, Yu WH,Wang B Q, Hu P 2009 Sci. China Ser. B Chem. 52 975
[7] Kumar S 2004 Liq. Cryst. 31 1037
[8] Chen J R, Cai J, Xu B Y, Li Q, Zhao K Q 2008 Chin. J. Chem. 26 2292
[9] Chen J R, Huang C R, Xu B Y, Li Q, Zhao K Q 2009 Sci. China Ser B Chem. 52 1192
[10] Sun D G, Ding F J, Zhao K Q 2008 Acta Chim. Sinica 66 738 (in Chinese)[孙定光, 丁涪江, 赵可清 2008 化学学报 66 738]
[11] Conte G, Ely F, Gallardo H 2005 Liq. Cryst. 32 1213
[12] Gallardo H, Bortoluzzi A J, Santos D M P O 2008 Liq. Cryst. 35 719
[13] Yu W H, Nie S C, Bai Y F, Jing Y, Wang B Q, Hu P, Zhao K Q 2010 Sci. China Ser B Chem. 53 1134
[14] Zhao K Q, Bai Y F, Hu P,Wang B Q, Shimizu Y 2009 Mol. Cryst. Liq. Cryst. 509 819
[15] Yang Y, Zhao K Q, Yu W H, Wang B Q, Hu P 2010 Key Eng. Mater. 428–429 135
[16] Lemaur V, Filho D A, Coropceanu V, Lehmann M, Geerts Y, Piris J, Debije M G, Craats A M, Senthikumar K, Siebbeles L D A, Warman J M, Bredas J L, Cormil J 2004 J. Am. Chem. Soc. 126 3271
[17] Cornil J, Lemaur V, Calbert J P, Bredas J L 2002 Adv. Mater. 14 726
[18] Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Zakrzewski V G, Montgomery J A, Stratmann Jr R E, Burant J C, Dapprich S, Millam J M, Daniels A D, Kudin K N, Strain M C, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson G A, Ayala P Y, Cui Q, Morokuma K, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Cioslowski J, Ortiz J V, Baboul A G, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Andres J L, Gon-zalez C, Head-Gordon M, Replogle E S, Pople G A 2003 Gaussian 03, Revision B. 05, Gaussian, Inc. Pittsburgh PA
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