Nicolet Aurélien A L, Bordat Patrice, Hofmann Clemens, Kol'chenko Mikhail A, Kozankiewicz Boleslaw, Brown Ross, Orrit Michel
MoNOS, Huygens Laboratory, Leiden University, 2300 RA, Leiden, The Netherlands.
Chemphyschem. 2007 Sep 17;8(13):1929-36. doi: 10.1002/cphc.200700340.
We present a spectroscopic study of the properties of the two principal insertion sites (at 785.1 and 794.3 nm) of single dibenzoterrylene molecules in anthracene single crystals at cryogenic temperatures. We measured the temperature dependence of the line width, the orientation of the transition dipole moments, and the Stark effect. We performed molecular dynamics simulations, which show that one dibenzoterrylene molecule preferably replaces three anthracene molecules. From simulated annealing, we derive the molecular conformations in the most stable insertion sites and the orientations of the transition dipole moments. The good agreement between the spectroscopic results and the simulations allows us to propose unambiguous structures for the two principal spectroscopic sites.
我们展示了在低温下蒽单晶中单个二苯并苝分子的两个主要插入位点（785.1和794.3纳米处）性质的光谱研究。我们测量了线宽的温度依赖性、跃迁偶极矩的取向以及斯塔克效应。我们进行了分子动力学模拟，结果表明一个二苯并苝分子优先取代三个蒽分子。通过模拟退火，我们得出了最稳定插入位点的分子构象以及跃迁偶极矩的取向。光谱结果与模拟之间的良好一致性使我们能够为两个主要光谱位点提出明确的结构。
