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A DFT/TD‐DFT study for the ground and excited states of peramine and some pyrrolopyrazinone compounds
Author(s) -
Łapiński Andrzej,
Dubis Alina T.
Publication year - 2009
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.1558
Subject(s) - chemistry , singlet state , excited state , excitation , molecule , density functional theory , electronic structure , molecular electronic transition , computational chemistry , atomic physics , organic chemistry , quantum mechanics , physics
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.
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