Issue 19, 2008

The excited states of π-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution

Abstract

An extensive PCM/TD-DFT study of the excited states of π-stacked 9-methyladenine oligomers (from the dimer up to the pentamer), adopting the B-DNA conformation, is reported. Linear response PCM/TD-PBE0 calculations provide a reliable description of the stacking effect on the bright excited states but PBE0, when compared to CAM-B3LYP, LC-ωPBE and M052X functionals, overestimates the stability of the electronic states with inter-monomer charge transfer (CT) character. On the other hand, state specific PCM/TD-DFT calculations confirm that the lowest energy excited state of the dimer corresponds to a dark excimer produced by inter-monomer CT between two stacked bases. Confirming the experimental indications, the spectroscopic states of the oligomers are delocalized over multiple bases.

Graphical abstract: The excited states of π-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution

Supplementary files

Article information

Article type
Paper
Submitted
30 Nov 2007
Accepted
11 Jan 2008
First published
14 Feb 2008

Phys. Chem. Chem. Phys., 2008,10, 2656-2664

The excited states of π-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution

R. Improta, Phys. Chem. Chem. Phys., 2008, 10, 2656 DOI: 10.1039/B718562F

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