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Potential-Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation-Induced Emission and Switch Behavior
Ding, Wei-Lu1,5; Peng, Xing-Liang1; Cui, Gang-Long2; Li, Ze-Sheng1; Blancafort, Lluis3,4; Li, Quan-Song1
2019-09-01
Source PublicationCHEMPHOTOCHEM
ISSN2367-0932
Volume3Issue:9Pages:814-824
AbstractElectronic structure calculations and nonadiabatic dynamics simulations were carried out on the excited state decay mechanism of a typical aggregation-induced emission (AIE)-active molecule, 10,10 ',11,11 '-tetrahydro-5,5 '-bidibenzo[a,d][7]annulenylidene (THBDBA), which was experimentally found to be almost non-emissive in THF solution but highly luminescent as an aggregate. At the MS-CASPT2//CASSCF level, the decay path from S-1 leads to a conical intersection (CI) seam with the ground state (S-0) via a cyclization process of two neighboring phenyl groups. Nonadiabatic dynamics simulations of 367 surface hopping trajectories show that all the structures of hopping points resemble those of the S-1/S-0 CI seam with cyclized geometry. The final structures of trajectories hopping to S-0 belong to either Franck-Condon (FC) like structures (66.8 %) or cyclized conformers (33.2 %), which agrees well with the experimental result of 23 % cyclization product (Y. Cai et al. Chem. Sci., 2011, 2, 2029-2034). Our results also indicate that long-time irradiation leads to a photostationary state where the open and cyclized forms interconvert photochemically. The preference for photocyclization over double bond isomerization is due to the rigidity of the dihydrofulvene rings. From the point of view of AIE, the calculations suggest that THBDBA follows our restricted access to a CI (RACI) model because the photocyclization requires large displacements of the phenyl rings. These displacements must be blocked in the aggregate phase, inhibiting the decay and leading to luminescence. Our study contributes to understand the AIE and switch behavior of THBDBA and will be useful to support the design of new molecules with these features.
Keywordaggregation-induced emission conical intersections density functional calculations dynamics simulations photoswitches
DOI10.1002/cptc.201900112
Language英语
WOS KeywordCRYSTALLIZATION-INDUCED EMISSION ; PROTON-TRANSFER ESIPT ; CONICAL INTERSECTION ; PERTURBATION-THEORY ; OPTICAL-PROPERTIES ; LUMINESCENCE ; MECHANISM ; PHOTOPHYSICS ; DESIGN ; PHOTOCHEMISTRY
Funding ProjectNational Natural Science Foundation of China[21773007] ; Spanish Ministerio de Econom& a y Competitividad[CTQ2015-69363-P]
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
Funding OrganizationNational Natural Science Foundation of China ; Spanish Ministerio de Econom& a y Competitividad
WOS IDWOS:000487014600017
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/31044
Collection中国科学院过程工程研究所
Corresponding AuthorLi, Ze-Sheng; Blancafort, Lluis; Li, Quan-Song
Affiliation1.Beijing Inst Technol, Beijing Key Lab Photoelect Electrophoton Convers, Key Lab Cluster Sci, Minist Educ,Sch Chem & Chem Engn, Beijing 100081, Peoples R China
2.Beijing Normal Univ, Key Lab Theoret & Computat Photochem, Minist Educ, Coll Chem Inst, Beijing 100875, Peoples R China
3.Univ Girona, Inst Quim Computac & Catalisi, Girona 17003, Spain
4.Univ Girona, Dept Quim, Girona 17003, Spain
5.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Ding, Wei-Lu,Peng, Xing-Liang,Cui, Gang-Long,et al. Potential-Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation-Induced Emission and Switch Behavior[J]. CHEMPHOTOCHEM,2019,3(9):814-824.
APA Ding, Wei-Lu,Peng, Xing-Liang,Cui, Gang-Long,Li, Ze-Sheng,Blancafort, Lluis,&Li, Quan-Song.(2019).Potential-Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation-Induced Emission and Switch Behavior.CHEMPHOTOCHEM,3(9),814-824.
MLA Ding, Wei-Lu,et al."Potential-Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation-Induced Emission and Switch Behavior".CHEMPHOTOCHEM 3.9(2019):814-824.
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