I'm a dual citizen gradstudent in the Simpson and Slipchenko groups in Purdue University's chemistry department.
Purdue ChemistrySimpson Group
Slipchenko Group
Electronic Structure Theory
Are you a chemist and curious where the orbitals and electron configurations you learned about in undergrad came from? Does it interested you to know that sometimes they are very, very wrong? Professor Jack Simons at U. of Utah has posted a series of nice video lectures on Electronic structure theory.
Ammine-Oxygen Exciplex Complexes
Several research groups have noted unexplained blue-green luminescence from poly(amidoamine) (PAMAM), poly(propylene imine) (PPI), and polyethyleneimine (PEI) Dendrimers.[1-3] Armed with observations implying increased luminescence could be related to interior tertiary amines within the dendrimers, Chu and Imae hypothesize that the fluorescence is related to an amine-oxygen exciplex charge transfer transition.[4]
To test the hypothesis, Chu and Imae examined the fluorescence properties of triethylamine (TEA) solutions prepared and examine in the absence of oxygen and as well as those same solutions with oxygen generating dopants introduced. The oxygen-doped TEA solution produced 460 nm fluorescence with an excitation at 365 nm, similar to the behavior of fourth generation PAMAM dendrimer.
The purpose of this work is to examine the electronic structures of potential ammonia-oxygen and TEA-oxygen exciplex complexes using ab initio computational methods. Specifically, equation of motion coupled cluster (EOM-CC) calculations are performed for their high accuracy of electronic state energies. The ammonia-oxygen system serves as the simplest possible model system while the TEA-oxygen complex serves as a closer analogue of systems employed in work conducted by Chu, Imae and coworkers.
(1) W. Lee, Y. Bae, and A. J. Bard, J. Am. Chem. Soc. 126, 8358-8359 (2004).
(2) D. Wang, T. Imae, M. Miki, J. Colloid Interface Sci. 306, 222 (2007).
(3) O. Yemul, T. Imae, Colloid Polym. Sci. 286, 286 (2008).
(4) C.-C. Chu, and T. Imae, Macromol. Rapid. Commun. 30, 89-93 (2009).