Computational Investigation of Amine-Oxygen Exciplex Formation

作者：Haupert Levi M; Simpson Garth J; Slipchenko Lyudmila V^*

来源：Journal of Physical Chemistry A, 2011, 115(36): 10159-10165.

DOI：10.1021/jp205866a

It has been suggested that fluorescence from amine-containing dendrimer compounds could be the result of a charge transfer between amine groups and molecular oxygen [Chu, C.-C.; Imae, T. Macromol. Rapid Commun. 2009, 30, 89.]. In this paper we employ equation-of-motion coupled cluster computational methods to study the electronic structure of an ammonia-oxygen model complex to examine this possibility. The results reveal several bound electronic states with charge transfer character with emission energies generally consistent with previous observations. However, further work involving confinement, solvent, and amine structure effects will be necessary for more rigorous examination of the charge transfer fluorescence hypothesis.

• 出版日期2011-9-15