典型文献
Electronic Couplings for Singlet Oxygen Photosensitization and Its Molecular Orbital Overlap Description
文献摘要：
The reaction of triplet fusion,also named triplet-triplet an-nihilation,has attracted a lot of research interests because of its wide applications in photo-catalytic,solar cells,and bio-imaging.As for the singlet oxygen photosensitization,the reactive singlet oxygen species are generated through the en-ergy transfers from photosensitizer(PS)to ground triplet oxygen molecule.In this work,we computed the electronic coupling for singlet oxygen photosensitization using the nona-diabatic coupling from the quantum chemical calculation.Then we utilized the molecular orbital(MO)overlaps to approximate it,where the MOs were computed from isolated single molecules.As demonstrated with quantitative results,this approach well describes the dis-tribution of the coupling strength as the function of the intermolecular distance between the sensitizer and O2,providing us a simple but effective way to predict the coupling of triplet fusion reactions.
文献关键词：
中图分类号：
作者姓名：
Jiaying Chen;Tongmei Ma;Shuming Bai;Qiang Shi
作者机构：
School of Chemistry and Chemical Engineering,South China University of Technology,Guangzhou 510641,China;Beijing National Laboratory for Molecular Sciences,State Key Laboratory for Structural Chemistry of Unstable and Stable Species,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;University of Chinese Academy of Sciences,Beijing 100049,China;Physical Science Laboratory,Huairou National Comprehensive Science Center,Beijing 101407,China
文献出处：
引用格式：
[1]Jiaying Chen;Tongmei Ma;Shuming Bai;Qiang Shi-.Electronic Couplings for Singlet Oxygen Photosensitization and Its Molecular Orbital Overlap Description)[J].化学物理学报（英文版）,2022(01):219-226
A类：
Couplings,Photosensitization,nihilation,MOs
B类：
Electronic,Singlet,Oxygen,Its,Molecular,Orbital,Overlap,Description,triplet,fusion,also,named,has,attracted,lot,research,interests,because,its,wide,applications,catalytic,solar,cells,bio,imaging,singlet,oxygen,photosensitization,reactive,species,are,generated,through,ergy,transfers,from,photosensitizer,PS,ground,In,this,work,computed,electronic,coupling,using,nona,diabatic,quantum,chemical,calculation,Then,utilized,orbital,overlaps,approximate,where,were,isolated,molecules,demonstrated,quantitative,results,approach,well,describes,tribution,strength,function,intermolecular,distance,between,O2,providing,simple,effective,way,predict,reactions
AB值：
0.587432
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