胺-氧激发态复合物形成的计算研究。
Computational investigation of amine-oxygen exciplex formation.
机构信息
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA..
出版信息
J Phys Chem A. 2011 Sep 15;115(36):10159-65. doi: 10.1021/jp205866a. Epub 2011 Aug 18.
Abstract
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.
摘要
有人认为，含胺树枝状化合物的荧光可能是胺基团和分子氧之间的电荷转移的结果[Chu, C.-C.; Imae, T. Macromol. Rapid Commun. 2009, 30, 89]。在本文中，我们采用运动方程耦合簇计算方法研究氨-氧模型配合物的电子结构，以检验这种可能性。结果表明，存在几个具有电荷转移特征的束缚电子态，其发射能通常与先前的观察结果一致。然而，为了更严格地检验电荷转移荧光假设，还需要进行涉及限制、溶剂和胺结构效应的进一步工作。
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