当前位置: X-MOL 学术J. Chem. Theory Comput. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Triplet Separation after the Fastest Intramolecular Singlet Fission in the Smallest Chromophore
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2023-03-26 , DOI: 10.1021/acs.jctc.3c00096
Ekadashi Pradhan 1 , Tao Zeng 1
Affiliation  

Singlet fission is of key importance in harvesting solar energy in solar cells, as it generates a pair of triplet excitons on the incidence of a photon. This phenomenon is not yet widely employed in the organic photovoltaics industry mostly because of the rarity of singlet fission chromophores. Pyrazino[2,3-g]quinoxaline-1,4,6,9-tetraoxide was recently designed as the smallest intramolecular singlet fission chromophore, and it undergoes the fastest singlet fission with a 16 fs time scale. The subsequent separation of the generated triplet-pair is of likewise importance as their efficient generation. Through quantum chemistry calculations and quantum dynamics simulations, we show that the triplet-pair separates to residing on two chromophores with an ∼80% probability on each collision between a chromophore with the triplet-pair and a ground state chromophore. Avoided crossing, instead of conical intersection, is involved in the efficient exciton separation.

中文翻译:

最小发色团中最快的分子内单线态裂变后的三线态分离

单线态裂变对于在太阳能电池中收集太阳能至关重要,因为它会在光子入射时产生一对三线态激子。这种现象尚未广泛应用于有机光伏产业,主要是因为单线态裂变发色团很少见。吡嗪[2,3- g]quinoxaline-1,4,6,9-tetraoxide 最近被设计为最小的分子内单线态裂变发色团,它经历了最快的单线态裂变,时间尺度为 16 fs。生成的三重态对的后续分离与其有效生成同样重要。通过量子化学计算和量子动力学模拟,我们表明三重态对分离驻留在两个发色团上,发色团与三重态对和基态发色团之间的每次碰撞概率约为 80%。有效的激子分离涉及避免交叉,而不是锥形交叉。
更新日期:2023-03-26
down
wechat
bug