科研之友
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摘要
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 pi -> pi* 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.
- 出版日期2009-11
