1. MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering Department of Chemistry Tsinghua University Beijing 100084 China
2. Key Laboratory of Organic Solids Beijing National Laboratory for Molecular Science BNLMS Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China
In this paper, we present the newly developed thermal vibration correlation formalism to calculate the radiative and nonradiative decay rates for molecular, and the typical applications in the field of aggregation induced emission (AIE) molecules. Based on the first principles, we quantitatively investigated the effect of steric hindrance, temperature and aggregation for the molecular luminescence properties. It is found that (i) the low frequency normal modes associated with the phenyl ring rotational motions and the high frequency normal modes belonging to C-C stretching vibration are the main channels to dissipate excited-state energy nonradiatively; (ii) the aggregate restricted rotation of the phenyl rings is the main factor for blocking the nonradiative decay process and thus enhancing the fluorescence quantum efficiency.
Rogers JA, Someya T, Huang YG. Materials for electronics.
Miller RD, Chandross EA. Materials for electronics.
 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 http://scholar.google.com/scholar_lookup?title=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&
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.
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.
Toal SJ, Jones KA, Magde D, Trogler WC. Luminescent silole nanoparticles as chemoselective sensors for Cr(VI).
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.
Tang BZ, Zhan XW, Yu G, Lee PPS, Liu YQ, Zhu DB. Efficient blue emission from siloles.
Tong H, Dong YQ, Haussler M, Lam JWY, Sung HHY, Williams ID, Sun JZ, Tang BZ. Tunable aggregation-induced emission of diphenyldibenzofulvenes.
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.
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.
Hong YN, Lam JWY, Tang BZ. Aggregation-induced emission.
An BK, Kwon SK, Jung SD, Park SY. Enhanced emission and its switching in fluorescent organic nanoparticles.
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.
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
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.
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.
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.
Lamere JF, Saffon N, Dos Santos I, Fery-Forgues S. Aggregation-induced emission enhancement in organic ion pairs.
Peng Q, Yi YP, Shuai ZG, Shao JS. Toward quantitative prediction of molecular fluorescence quantum efficiency: Role of Duschinsky rotation.
Peng Q, Niu YL, Deng CM, Shuai ZG. Vibration correlation function formalism of radiative and non-radiative rates for complex molecules.
Niu YL, Peng Q, Deng CM, Gao X, Shuai ZG. Theory of excited state decays and optical spectra: Application to polyatomic molecules.
Deng CM, Niu YL, Peng Q, Qin AJ, Shuai ZG, Tang BZ. Theoretical study of radiative and non-radiative decay processes in pyrazine derivatives.
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.
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.
Huang K. On the interaction between the radiation field and ionic crystals.
Robinson GW, Frosch RP. Theory of electronic energy relaxation in the solid phase.
Lin SH. Rate of interconversion of electronic and vibrational energy.
Hayashi M, Mebel AM, Liang KK, Lin SH. Ab initio calculations of radiationless transitions between excited and ground singlet electronic states of ethylene.
Mebel AM, Hayashi M, Liang KK, Lin SH. Ab initio calculations of vibronic spectra and dynamics for small polyatomic molecules: Role of duschinsky effect.
Peng Q, Yi YP, Shuai ZG, Shao JS. Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation.
Niu YL, Peng Q, Shuai ZG. Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation effect.
Ahlrichs R, Bar M, Haser M, Horn H, Kolmel C. Electronic structure calculations on workstation computers: The program system Turbomole.
Deglmann P, Furche F. Efficient characterization of stationary points on potential energy surfaces.
Deglmann P, Furche F, Ahlrichs R. An efficient implementation of second analytical derivatives for density functional methods.
Furche F, Ahlrichs R. Adiabatic time-dependent density functional methods for excited state properties.
French SA, Sokol AA, Bromley ST, Catlow CRA, Rogers SC, King F, Sherwood P. From CO2 to methanol by hybrid QM/MM embedding.
Acevedo O, Jorgensen WL. Cope elimination: elucidation of solvent effects from QM/MM simulations.
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.
Tsushima S, Wahlgren U, Grenthe I. Quantum chemical calculations of reduction potentials of AnO22+/AnO2+ (An = U, Np, Pu, Am) and Fe3+/Fe2+ couples.
Senn HM, Thiel W. QM/MM studies of enzymes.
Lin H, Truhlar DG. QM/MM: What have we learned, where are we, and where do we go from here?
Torras J, Bromley S, Bertran O, Illas F. Modelling organic molecular crystals by hybrid quantum mechanical/molecular mechanical embedding.
Senn HM, Thiel W. QM/MM methods for biomolecular systems.
Parac M, Doerr M, Marian CM, Thiel W. QM/MM calculation of solvent effects on absorption spectra of guanine.
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.
Billeter SR, Turner AJ, Thiel W. Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates.
Smith W, Forester TR. Dl_poly_2.0: A general-purpose parallel molecular dynamics simulation package.
Wang JM, Wolf RM, Caldwell JW, Kollman PA, Case DA. Development and testing of a general amber force field.
Bakowies D, Thiel W. Hybrid models for combined quantum mechanical and molecular mechanical approaches.
 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 http://scholar.google.com/scholar_lookup?title=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&
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,
Yin SW, Peng Q, Shuai ZG, Fang WH, Wang YH, Luo Y. Aggregation-enhanced luminescence and vibronic coupling of silole molecules from first principles.
Peng Q, Niu YL, Wu QY, Gao X, Shuai ZG. Theoretical understanding of AIE phenomena through computational chemistry. In: Tang BZ, Eds.
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.
Li MC, Hayashi M, Lin SH. Quantum chemistry study on internal conversion of diphenyldibenzofulvene in solid phase.
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.
Wu QY, Peng Q, Niu YL, Gao X, Shuai ZG. Theoretical insights into the aggregation-induced emission by hydrogen bonding: A QM/MM study.
Asefa A, Singh AK. Fluorescence emission enhancement in substituted 3-styrylindoles in the solid state.
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