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Issue 3, 2013
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Acetylation makes the difference: a joint experimental and theoretical study on low-lying electronically excited states of 9H-adenine and 9-acetyladenine

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Abstract

Vibronic spectra of 9H-adenine, 9-acetyladenine and several alkyladenines have been recorded by resonant two-photon ionization spectroscopy of the laser-desorbed molecules, entrained in a molecular beam. While adenine and the alkyladenines exhibit similar electronic spectra, 9-acetyladenine behaves considerably different. Theoretical absorption spectra of 9H-adenine and 9-acetyladenine were calculated using the combined density functional theory/multi-reference configuration interaction approach and using second order coupled cluster theory, in order to explain striking differences in the experimental spectra. The major differences between the 9H-adenine and the 9-acetyladenine absorption spectra can be traced back to the different configurations, which contribute to the excitations, both of the lowest ππ* and the nπ* states. While the excitations in 9H-adenine are localized in the chromophore, they show considerable charge transfer character from the chromophore to the acetyl group in the case of 9-acetyladenine.

Graphical abstract: Acetylation makes the difference: a joint experimental and theoretical study on low-lying electronically excited states of 9H-adenine and 9-acetyladenine

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Publication details

The article was received on 15 Aug 2012, accepted on 16 Nov 2012 and first published on 16 Nov 2012


Article type: Paper
DOI: 10.1039/C2CP42859H
Citation: Phys. Chem. Chem. Phys., 2013,15, 1025-1031
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    Acetylation makes the difference: a joint experimental and theoretical study on low-lying electronically excited states of 9H-adenine and 9-acetyladenine

    G. Engler, K. Seefeld, M. Schmitt, J. Tatchen, O. Grotkopp, T. J. J. Müller and K. Kleinermanns, Phys. Chem. Chem. Phys., 2013, 15, 1025
    DOI: 10.1039/C2CP42859H

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