A DFT/TD-DFT study for the ground and excited states of peramine and some pyrrolopyrazinone compounds

Andrzej Lapinski (1) , Alina Teresa Dubis (2)

1 PAN - Polska Akademia Nauk = Polish Academy of Sciences = Académie polonaise des sciences
2 University of Bialystok

Peramine, a heterocyclic natural molecule, reveals two main, different in nature, electronic absorption bands. The theoretical calculations at TD-B3LYP/6-311++G(d,p) level of theory show that the electronic excitations are connected predominantly with pi-pi* and charge-transfer (CT) transitions. Excitation of electrons from the pyrrolopyrazinone ring to the side chain plays the role in creating CT transition. The character and energy of the first 30 singlet-singlet electronic transitions have been also investigated for the most stable conformation of peramine.

Mots clés: Physical Sciences

Andrzej Lapinski, Alina Teresa Dubis. A DFT/TD-DFT study for the ground and excited states of peramine and some pyrrolopyrazinone compounds. Journal of Physical Organic Chemistry, 2009, 22 (11), pp.1058-n/a. ⟨10.1002/poc.1558⟩. ⟨hal-00477800⟩