Definition and determination of the triplet-triplet energy transfer reaction coordinate.
Definition and determination of the triplet-triplet energy transfer reaction coordinate.
复制标题
三重态-三重态能量转移反应坐标的定义和测定。
DOI：
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发表时间：
2014
影响因子：
4.4
通讯作者：
L. Frutos
中科院分区：
文献类型：
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作者：
Felipe Zapata;M. Marazzi;O. Castaño;A. Acuña;L. Frutos
提出了在极弱电子耦合极限下的三元-三重态能量转移反应坐标的定义，并提出了一种新的用内部坐标定量确定三元-三重态能量转移反应坐标的理论形式。目前的形式允许(i)分离供体和受体对反应坐标的贡献，（ii）确定供体和受体在三元态能量转移过程中的内在作用。（三）量化各内部坐标对传递过程的影响。这种形式是一般的，可以应用于经典以及非垂直三重态能量传递过程。新形式的效用在这里通过其应用于涉及顺二苯乙烯为受体分子的非垂直三重态-三重态能量转移范式得到了证明。通过这种方法，可以详细分析在低能和高能极限下，每个内部分子坐标对促进三联体供体转移速率的影响。
A definition of the triplet-triplet energy transfer reaction coordinate within the very weak electronic coupling limit is proposed, and a novel theoretical formalism is developed for its quantitative determination in terms of internal coordinates The present formalism permits (i) the separation of donor and acceptor contributions to the reaction coordinate, (ii) the identification of the intrinsic role of donor and acceptor in the triplet energy transfer process, and (iii) the quantification of the effect of every internal coordinate on the transfer process. This formalism is general and can be applied to classical as well as to nonvertical triplet energy transfer processes. The utility of the novel formalism is demonstrated here by its application to the paradigm of nonvertical triplet-triplet energy transfer involving cis-stilbene as acceptor molecule. In this way the effect of each internal molecular coordinate in promoting the transfer rate, from triplet donors in the low and high-energy limit, could be analyzed in detail.