摘要：Understanding the excited state dynamics of donor-acceptor(D-A)complexes is of fundamental importance both experimentally and ***,we have first explored the photoinduced dynamics of a recently synthesized paddle-wheel BODIPY-hexaoxatriphenylene(BODIPY is the abbreviation for BF_(2)-chelated dipyrromethenes)conjugates D-A complexes with the combination of both electronic structure calculations and nonadiabatic dynamics *** the basis of computational results,we concluded that the BODIPY-hexaoxatriphenylene(BH)conjugates 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 experimental work,such a exciton transfer process is accompanied with the photoinduced hole transfer from BODIPY to ***,solvent effects are found to play an important role in the photoinduced ***,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,*** energy gaps between LE and CT excitons are reduced greatly and the non-adiabatic couplings are increased in the *** 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.

摘要：Binuclear ruthenium complexes bearing the2,2'‐bipyridine‐6,6'‐dicarboxylate(bda)ligand have been demonstrated to be highly active catalysts towards water oxidation with CeIV as an ***,the catalytic properties of ruthenium dimers have not yet been explored for visible light‐driven water ***,the photocatalytic performance of a dipyridyl propane‐bridged ruthenium dimer2was investigated in comparison with its monomeric precursor,[Ru(bda)(pic)2](1),in CH3CN/phosphate buffer mixed solvent in a three‐component system including a photosensitizer and a sacrificial electron *** results showed that the activity of each catalyst was strongly dependent on the content of CH3CN in the phosphate buffer,which not only affected the driving force for water oxidation,but also altered the kinetics of the reaction,probably through different mechanisms associated with the O–O bond *** a result,dimer2showedsignificantly higher activity than monomer1in the solvent containing a low content of CH3CN,and comparable activities were attained with a high content of CH3CN in the *** the optimal conditions,complex2achieved a turnover number of638for photocatalytic O2evolution.

摘要：This is a brief review of the computational modeling of protein-ligand interactions using a recently developed fully polarizable continuum model(FPCM)and rational drug *** modeling has become a powerful tool in understanding detailed protein-ligand interactions at molecular level and in rational drug *** study the binding of a protein with multiple molecular species of a ligand,one must accurately determine both the relative free energies of all of the molecular species in solution and the corresponding microscopic binding free energies for all of the molecular species binding with the *** this paper,we aim to provide a brief overview of the recent development in computational modeling of the solvent effects on the detailed protein-ligand interactions involving multiple molecular species of a ligand related to rational drug *** particular,we first briefly discuss the main challenges in computational modeling of the detailed protein-ligand interactions involving the multiple molecular species and then focus on the FPCM model and its *** FPCM method allows accurate determination of the solvent effects in the first-principles quantum mechanism(QM)calculations on molecules in *** combined use of the FPCM-based QM calculations and other computational modeling and simulations enables us to accurately account for a protein binding with multiple molecular species of a ligand in *** on the computational modeling of the detailed protein-ligand interactions,possible new drugs may be designed rationally as either small-molecule ligands of the protein or engineered proteins that bind/metabolize the *** computational drug design has successfully led to discovery and development of promising drugs.