Understanding the excited state dynamics of donor-acceptor(D-A)complexes is of fundamental importance both experimentally and theoretically.Herein,we have first explored the photoinduced dynamics of a recently synthesized paddle-wheel BODIPY-hexaoxatriphenylene(BODIPY is the abbreviation for BF2-chelated dipyrromethenes)conjugates D-A complexes with the combination of both electronic structure calculations and non-adiabatic dynamics simulations.On the ba-sis of computational results,we concluded that the BODIPY-hexaoxatriphenylene(BH)conju-gates will be promoted to the local excited(LE)states of the BODIPY fragments upon excitation,which is followed by the ultrafast exciton transfer from LE state to charge transfer(CT).Instead of the photoinduced electron transfer process proposed in previous experimen-tal work,such a exciton transfer process is accompanied with the photoinduced hole transfer from BODIPY to hexaoxatriphenylene.Additionally,solvent effects are found to play an important role in the photoinduced dynamics.Specifically,the hole transfer dynamics is accelerated by the acetonitrile solvent,which can be ascribed to significant influences of the solvents on the charge transfer states,i.e.the energy gaps between LE and CT excitons are reduced greatly and the non-adiabatic couplings are increased in the meantime.Our present work not only provides valuable insights into the underlying photoinduced mechanism of BH,but also can be helpful for the future design of novel donor-acceptor conjugates with better optoelectronic performance.

Wen-Kai Chen;Ganglong Cui;Xiang-Yang Liu

Key Laboratory of Theoretical and Computational Photochemistry,Ministry of Education,College of Chemistry,Beijing Normal University,Beijing 100875,China;College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610068,China

化学物理学报（英文版）

[1]Wen-Kai Chen;Ganglong Cui;Xiang-Yang Liu-.Solvent Effects on Excited-State Relaxation Dynamics of Paddle-Wheel BODIPY-Hexaoxatriphenylene Conjugates:Insights from Non-adiabatic Dynamics Simulations)[J].化学物理学报（英文版）,2022(01):117-128

Hexaoxatriphenylene,hexaoxatriphenylene,dipyrromethenes

Solvent,Effects,Excited,State,Relaxation,Dynamics,Paddle,Wheel,BODIPY,Conjugates,Insights,from,Non,adiabatic,Simulations,Understanding,excited,dynamics,donor,acceptor,complexes,fundamental,importance,both,experimentally,theoretically,Herein,have,first,explored,photoinduced,recently,synthesized,paddle,wheel,abbreviation,BF2,chelated,conjugates,combination,structure,calculations,simulations,On,sis,computational,results,concluded,that,BH,will,promoted,local,LE,states,fragments,upon,excitation,which,followed,by,ultrafast,transfer,charge,Instead,process,proposed,previous,work,such,accompanied,hole,Additionally,effects,are,found,play,important,role,Specifically,accelerated,acetonitrile,ascribed,significant,influences,solvents,energy,gaps,between,excitons,reduced,greatly,couplings,increased,meantime,Our,present,not,only,provides,valuable,insights,into,underlying,mechanism,but,also,helpful,future,design,novel,better,optoelectronic,performance

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