A DFT/TD‐DFT study for the ground and excited states of peramine and some pyrrolopyrazinone compounds |
| |
| Authors: | Andrzej ?apiński Alina T Dubis |
| |
| Institution: | 1. Institute of Molecular Physics, Polish Academy of Sciences, ul. Smoluchowskiego 17, 60‐179 Poznan, Poland;2. Institute of Chemistry, University of Bialystok, Al. Pilsudskiego11/4, 15‐443 Bialystok, Poland |
| |
| Abstract: | Peramine, a heterocyclic natural molecule, reveals two main, different in nature, electronic absorption bands. Theoretical calculations at the TD‐B3LYP/6–311++G(d,p) level of theory show that the electronic excitations are connected predominantly with π → π* and charge‐transfer (CT) transitions. Excitation of electrons from the pyrrolopyrazinone ring to the side chain plays a role in creating the CT transition. The character and energy of the first 30 singlet–singlet electronic transitions have also been investigated for the most stable conformation of peramine. Copyright © 2009 John Wiley & Sons, Ltd. |
| |
| Keywords: | peramine antifeedants DFT and TD‐DFT calculations electronic spectra Raman spectroscopy |
|
|
