Work

Computational Investigation of Amine–Oxygen Exciplex Formation

Year: 2011

Type: article

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.

Source: The Journal of Physical Chemistry A

DOI: 10.1021/jp205866a

Authors: Levi M. Haupert, Garth J. Simpson, Lyudmila V. Slipchenko

Institution: Purdue University West Lafayette

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: National Institute of General Medical Sciences, National Center for Research Resources

Awards: Nonlinear Optical Imaging for Guiding Protein Structure Determination, Nonlinear Optical Imaging for Guiding Protein Structure Determination