期刊
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
卷 10, 期 10, 页码 1602-1609出版社
SPRINGERNATURE
DOI: 10.1039/c1pp05141e
关键词
-
资金
- Comissionat per a Universitats i Recerca of the Departament d'Innovacio, Universitats i Empresa of the Generalitat de Catalunya [2008BPB00108]
The ability of Forster theory to describe electronic energy transfer rates, and their solvent-dependence, have been studied theoretically in a series of 15 solvents of varying degrees of polarity for a rigid closely-spaced dyad, constituted by two boron dipyrromethene dyes, which was recently studied experimentally by Harriman & Ziessel, Photochem. Photobiol. Sci., 2010, 9, 960. We use time-dependent density functional theory calculations coupled to the polarizable continuum model to analyse the solvent-dependence of the spectroscopic and energy transfer properties of the system. This methodology allows us to examine the impact of the solvent on both electronic (solvent screening) and structural (dipole separation and orientation) factors by consistently incorporating solvent effects in the determination of molecular geometries, transition densities, and electronic couplings. In addition, we analyse the impact of bridge-mediated contributions to the electronic interaction between the dyes. We are therefore able to assess whether a Forster-type point-dipole approximation is valid for the molecular system studied.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据