Existence of intramolecular triplet excimer of bis(9-fluorenyl)methane: Phosphorescence and delayed fluorescence spectroscopic and ab initio studies
Existence of intramolecular triplet excimer of bis(9-fluorenyl)methane: Phosphorescence and delayed fluorescence spectroscopic and ab initio studies
复制标题
DOI：
10.1021/jp058019h
复制
发表时间：
2005-08-11
影响因子：
2.9
通讯作者：
Lim, EC
中科院分区：
文献类型：
--
作者：
Kang, HK;Kang, DE;Lim, EC
对双（9-芴基）甲烷（BFM）的构象结构和激发态动力学进行了计算和实验研究。我们观察到BFM的延迟准分子荧光的相对强度比正常荧光的相对强度大大增强。这可能是因为与单重态激基缔合物相比，三重态激基缔合物的相对浓度增加。B3 LYP DFT/6- 31 G（d）计算表明，BFM的夹心构象在单重基态是不稳定的，而在三重激发态有一个束缚态，其内能和Gibbs自由能略高于近正交构象的最低态.
A concerted computational and experimental study has been undertaken to probe the conformational structure and excited-state dynamics of bis(9-fluorenyl)methane (BFM). We have observed that the relative intensity of the delayed excimer fluorescence of BFM is greatly enhanced in comparison with that of the normal fluorescence. This is presumably because the relative concentration of the triplet excimer is enhanced in comparison with the singlet excimer. B3LYP DFT/6-31G(d) calculations indicate that the sandwich conformer of BFM in the singlet ground state is unstable, whereas that in the triplet excited state has a bound state, being very slightly higher in internal and Gibbs free energies than that of the lowest state of the near-orthogonal conformer.