Ab Initio Investigation of NH_3-O_2 Exciplex

Computer Science

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

Theory

Scientific paper

In their recent investigation of fluorescence from poly(amido amine) (PAMAM) dendrimers, Chu and Imae suggested an exciplex composed of tertiary amine and oxygen molecules might be responsible for fluorescence in PAMAM dendrimers. In this work, we present an ab initio investigation of the electronic structure of a possible ammonia-oxygen exciplex model system using equation-of-motion coupled cluster techniques.
Geometry optimization of the triplet ground state produced a weakly bound state with an equilibrium separation of ˜ 3.5 Å, and an excited state geometry scan revealed a bound, excited triplet state with an equilibrium separation of 2.02 Å, consistent with results of earlier PM3 work by Juranic et al. The energy gap between the triplet ground state and first triplet excited state of the exciplex at 2.02 Å is 412.8 nm, lending support to the exciplex hypothesis.
C.-C. Chu, and T. Imae, Macromol. Rapid. Commun., 30, 89-93 (2009).
I. Juranic, H. S. Rzepa, and Y. MinYan, J. Chem. Soc. Perkin Trans., 2 (1990)

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Ab Initio Investigation of NH_3-O_2 Exciplex does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Ab Initio Investigation of NH_3-O_2 Exciplex, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab Initio Investigation of NH_3-O_2 Exciplex will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-1593890

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.