SCIENTIA SINICA Chimica, Volume 43 , Issue 9 : 1078-1089(2013) https://doi.org/10.1360/032013-201

Theoretical study on the aggregation induced emission

More info
  • AcceptedJun 18, 2013
  • PublishedSep 17, 2013



[1] Rogers JA, Someya T, Huang YG. Materials for electronics. Science, 2010, 327: 1543-1678. Google Scholar

[2] Miller RD, Chandross EA. Materials for electronics. Chem Rev, 2010, 110: 1-574. Google Scholar

[3] 邱勇, 段炼. 有机半导体与有机发光专刊. 中国科学:化学, 2013, 43: 373-518. Google Scholar

[4] Friend RH, Gymer RW, Holmes AB, Burroughes JH, Marks RN, Taliani C, Bradley DDC, Santos DAD, Bredas JL, Logdlund M, Salaneck WR. Electroluminescence in conjugated polymers. Nature, 1999, 397: 121-128. Google Scholar

[5] Cacialli F, Wilson JS, Michels JJ, Daniel C, Silva C, Friend RH, Severin N, Samori P, Rabe JP, O’Connell MJ, Taylor PN, Anderson HL. Cyclodextrin-threaded conjugated polyrotaxanes as insulated molecular wires with reduced interstrand interactions. Nat Mater, 2002, 1: 160-164. Google Scholar

[6] Toal SJ, Jones KA, Magde D, Trogler WC. Luminescent silole nanoparticles as chemoselective sensors for Cr(VI). J Am Chem Soc, 2005, 127: 11661-11665. Google Scholar

[7] Luo JD, Xie ZL, Lam JWY, Cheng L, Chen HY, Qiu CF, Kwok HS, Zhan XW, Liu YQ, Zhu DB, Tang BZ. Aggregation-induced emission of 1-methyl-1,2,3,4,5-pentaphenylsilole. Chem Commun, 2001: 1740-1741. Google Scholar

[8] Tang BZ, Zhan XW, Yu G, Lee PPS, Liu YQ, Zhu DB. Efficient blue emission from siloles. J Mater Chem, 2001, 11: 2974-2978. Google Scholar

[9] Tong H, Dong YQ, Haussler M, Lam JWY, Sung HHY, Williams ID, Sun JZ, Tang BZ. Tunable aggregation-induced emission of diphenyldibenzofulvenes. Chem Commun, 2006: 1133-1135. Google Scholar

[10] Dong YQ, Lam JWY, Qin A, Sun JX, Liu JZ, Li Z, Sun JZ, Sung HHY, Williams ID, Kwok HS, Tang BZ. Aggregation-induced and crystallization-enhanced emissions of 1,2-diphenyl-3,4-bis(diphenylmethylene)-1-cyclobutene. Chem Commun, 2007: 3255-3257. Google Scholar

[11] Qin AJ, Lam JWY, Mahtab F, Jim CKW, Tang L, Sun JZ, Sung HHY, Williams ID, Tang BZ. Pyrazine luminogens with "free" and “locked” phenyl rings: Understanding of restriction of intramolecular rotation as a cause for aggregation-induced emission. Appl Phys Lett, 2009, 94: 253-308. Google Scholar

[12] Hong YN, Lam JWY, Tang BZ. Aggregation-induced emission. Chem Soc Rev, 2011, 40: 5361-5388. Google Scholar

[13] An BK, Kwon SK, Jung SD, Park SY. Enhanced emission and its switching in fluorescent organic nanoparticles. J Am Chem Soc, 2002, 124: 14410-14415. Google Scholar

[14] Sonoda Y, Tsuzuki S, Goto M, Tohnai N, Yoshida M. Fluorescence spectroscopic properties of nitro-substituted diphenylpolyenes: Effects of intramolecular planarization and intermolecular interactions in crystals. J Phys Chem A, 2010, 114: 17--182. Google Scholar

[15] Xie ZQ, Yang B, Cheng G, Liu LL, He F, Shen FZ, Ma YG, Liu SY. Supramolecular interactions induced fluorescence in crystal: Anomalous emission of 2,5-diphenyl-1,4-distyrylbenzene with all cis double bonds. Chem Mater, 2005, 17: 1287-1289. Google Scholar

[16] Liu Y, Tao XT, Wang FZ, Shi JH, Sun JL, Yu WT, Ren Y, Zou DC, Jiang MH. Intermolecular hydrogen bonds induce highly emissive excimers: Enhancement of solid-state luminescence. J Phys Chem C, 2007, 111: 6544-6549. Google Scholar

[17] An P, Shi ZF, Dou W, Cao XP, Zhang HL. Synthesis of 1,4-bis 2,2-bis(4-alkoxyphenyl)vinyl benzenes and side chain modulation of their solid-state emission. Org Lett, 2010, 12: 4364-4367. Google Scholar

[18] Massin J, Dayoub W, Mulatier JC, Aronica C, Bretonniere Y, Andraud C. Near-infrared solid-state emitters based on isophorone: Synthesis, crystal structure and spectroscopic properties. Chem Mater, 2011, 23: 862-873. Google Scholar

[19] Lamere JF, Saffon N, Dos Santos I, Fery-Forgues S. Aggregation-induced emission enhancement in organic ion pairs. Langmuir, 2010, 26: 10210-10217. Google Scholar

[20] Peng Q, Yi YP, Shuai ZG, Shao JS. Toward quantitative prediction of molecular fluorescence quantum efficiency: Role of Duschinsky rotation. J Am Chem Soc, 2007, 129: 9333-9339. Google Scholar

[21] Peng Q, Niu YL, Deng CM, Shuai ZG. Vibration correlation function formalism of radiative and non-radiative rates for complex molecules. Chem Phys, 2010, 370: 215-222. Google Scholar

[22] Niu YL, Peng Q, Deng CM, Gao X, Shuai ZG. Theory of excited state decays and optical spectra: Application to polyatomic molecules. J Phys Chem A, 2010, 114: 7817-7831. Google Scholar

[23] Deng CM, Niu YL, Peng Q, Qin AJ, Shuai ZG, Tang BZ. Theoretical study of radiative and non-radiative decay processes in pyrazine derivatives. J Chem Phys, 2011, 135: 014304. Google Scholar

[24] Wang LJ, Xu B, Zhang JB, Dong YJ, Wen SP, Zhang HY, Tian WJ. Theoretical investigation of electronic structure and charge transport property of 9,10-distyrylanthracene (DSA) derivatives with high solid-state luminescent efficiency. Phys Chem Chem Phys, 2013, 15: 2449-2458. Google Scholar

[25] Liu J, Meng Q, Zhang XT, Lu XQ, He P, Jiang L, Dong HL, Hu WP. Aggregation-induced emission enhancement based on 11,11,12,12,-tetracyano-9,10-anthraquinodimethane. Chem Commun, 2013, 49: 1199-1201. Google Scholar

[26] Valeur B. Molecular Fluorescence: Principles and Applications. Weinheim: Wiley, 2002. Google Scholar

[27] Huang K. On the interaction between the radiation field and ionic crystals. Proc R Soc London Ser A, 1951, 208: 352-365. Google Scholar

[28] Robinson GW, Frosch RP. Theory of electronic energy relaxation in the solid phase. J Chem Phys, 1962, 37: 1962-1973. Google Scholar

[29] Lin SH. Rate of interconversion of electronic and vibrational energy. J Chem Phys, 1966, 44: 3759-3767. Google Scholar

[30] Hayashi M, Mebel AM, Liang KK, Lin SH. Ab initio calculations of radiationless transitions between excited and ground singlet electronic states of ethylene. J Chem Phys, 1998, 108: 2044-2055. Google Scholar

[31] Mebel AM, Hayashi M, Liang KK, Lin SH. Ab initio calculations of vibronic spectra and dynamics for small polyatomic molecules: Role of duschinsky effect. J Phys Chem A, 1999, 103: 10674-10690. Google Scholar

[32] Peng Q, Yi YP, Shuai ZG, Shao JS. Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation. J Chem Phys, 2007, 126: 114302. Google Scholar

[33] Niu YL, Peng Q, Shuai ZG. Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation effect. Sci China Ser B-Chem, 2008, 51: 1153-1158. Google Scholar

[34] Ahlrichs R, Bar M, Haser M, Horn H, Kolmel C. Electronic structure calculations on workstation computers: The program system Turbomole. Chem Phys Lett, 1989, 162: 165-169. Google Scholar

[35] Deglmann P, Furche F. Efficient characterization of stationary points on potential energy surfaces. J Chem Phys, 2002, 117: 9535-9538. Google Scholar

[36] Deglmann P, Furche F, Ahlrichs R. An efficient implementation of second analytical derivatives for density functional methods. Chem Phys Lett, 2002, 362: 511-518. Google Scholar

[37] Furche F, Ahlrichs R. Adiabatic time-dependent density functional methods for excited state properties. J Chem Phys, 2002, 117: 7433-7447. Google Scholar

[38] French SA, Sokol AA, Bromley ST, Catlow CRA, Rogers SC, King F, Sherwood P. From CO2 to methanol by hybrid QM/MM embedding. Angew Chem Int Ed, 2001, 40: 4437-4440. Google Scholar

[39] Acevedo O, Jorgensen WL. Cope elimination: elucidation of solvent effects from QM/MM simulations. J Am Chem Soc, 2006, 128: 6141-6146. Google Scholar

[40] To J, Sherwood P, Sokol AA, Bush IJ, Catlow CRA, van Dam HJJ, French SA, Guest MF. QM/MM modelling of the TS-1 catalyst using HPCx. J Mater Chem, 2006, 16: 1919-1926. Google Scholar

[41] Tsushima S, Wahlgren U, Grenthe I. Quantum chemical calculations of reduction potentials of AnO22+/AnO2+ (An = U, Np, Pu, Am) and Fe3+/Fe2+ couples. J Phys Chem A, 2006, 110: 9175-9182. Google Scholar

[42] Senn HM, Thiel W. QM/MM studies of enzymes. Curr Opin Chem Biol, 2007, 11: 182-187. Google Scholar

[43] Lin H, Truhlar DG. QM/MM: What have we learned, where are we, and where do we go from here? Theor Chem Acc, 2007, 117: 185-199. Google Scholar

[44] Torras J, Bromley S, Bertran O, Illas F. Modelling organic molecular crystals by hybrid quantum mechanical/molecular mechanical embedding. Chem Phys Lett, 2008, 457: 154-158. Google Scholar

[45] Senn HM, Thiel W. QM/MM methods for biomolecular systems. Angew Chem Int Ed, 2009, 48: 1198-1229. Google Scholar

[46] Parac M, Doerr M, Marian CM, Thiel W. QM/MM calculation of solvent effects on absorption spectra of guanine. J Comput Chem, 2010, 31: 90-106. Google Scholar

[47] Sherwood P, de Vries AH, Guest MF, Schreckenbach G, Catlow CRA, French SA, Sokol AA, Bromley ST, Thiel W, Turner AJ, Billeter S, Terstegen F, Thiel S, Kendrick J, Rogers SC, Casci J, Watson M, King F, Karlsen E, Sjovoll M, Fahmi A, Schafer A, Lennartz C. QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis. J Mol Struct (Theochem), 2003, 632: 1-28. Google Scholar

[48] Billeter SR, Turner AJ, Thiel W. Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates. Phys Chem Chem Phys, 2000, 2: 2177-2186. Google Scholar

[49] Smith W, Forester TR. Dl_poly_2.0: A general-purpose parallel molecular dynamics simulation package. J Mol Graphics, 1996, 14: 136-141. Google Scholar

[50] Wang JM, Wolf RM, Caldwell JW, Kollman PA, Case DA. Development and testing of a general amber force field. J Comput Chem, 2004, 25: 1157-1174. Google Scholar

[51] Bakowies D, Thiel W. Hybrid models for combined quantum mechanical and molecular mechanical approaches. J Phys Chem, 1996, 100: 10580-10594. Google Scholar

[52] Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G. Gaussian 09, Revision 02. Gaussian, Inc., Wallingford, CT. 2009. Google Scholar

[53] Yu G, Yin SW, Liu YQ, Chen JS, Xu XJ, Sun XB, Ma DG, Zhan XW, Peng Q, Shuai ZG, Tang BZ, Zhu DB, Fang WH, Luo Y. Structures, electronic states, photoluminescence, and carrier transport properties of 1,1-disubstituted 2,3,4,5-tetraphenylsiloles, J Am Chem Soc, 2005, 127: 6335-6346. Google Scholar

[54] Yin SW, Peng Q, Shuai ZG, Fang WH, Wang YH, Luo Y. Aggregation-enhanced luminescence and vibronic coupling of silole molecules from first principles. Phys Rev B, 2006, 73: 205409. Google Scholar

[55] Peng Q, Niu YL, Wu QY, Gao X, Shuai ZG. Theoretical understanding of AIE phenomena through computational chemistry. In: Tang BZ, Eds. Aggregation-Induced Emission: Phenomena, Materials and Application. Weinheim: Wiley, 2013. Google Scholar

[56] Jiang YQ, Peng Q, Gao X, Shuai ZG, Niu YL, Lin SH. Theoretical design of polythienylenevinylene derivatives for improvements of light-emitting and photovoltaic performances. J Mater Chem, 2012, 22: 4491-4501. Google Scholar

[57] Li MC, Hayashi M, Lin SH. Quantum chemistry study on internal conversion of diphenyldibenzofulvene in solid phase. J Phys Chem A, 2011, 115: 14531-14538. Google Scholar

[58] Wu QY, Deng CM, Peng Q, Niu YL, Shuai ZG. Quantum chemical insights into the aggregation induced emission phenomena: A QM/MM study for pyrazine derivatives. J Comput Chem, 2012, 33: 1862-1869. Google Scholar

[59] Wu QY, Peng Q, Niu YL, Gao X, Shuai ZG. Theoretical insights into the aggregation-induced emission by hydrogen bonding: A QM/MM study. J Phys Chem A, 2012, 116: 3881-3888. Google Scholar

[60] Asefa A, Singh AK. Fluorescence emission enhancement in substituted 3-styrylindoles in the solid state. J Lumin, 2010, 130: 24-28. Google Scholar