Acetylation makes the difference: a joint experimental and theoretical study on low-lying electronically excited states of 9H-adenine and 9-acetyladenine
文献信息
Gernot Engler, Kai Seefeld, Michael Schmitt, Jörg Tatchen, Oliver Grotkopp, Thomas J. J. Müller, Karl Kleinermanns
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.
期刊推荐

Carbon

Advances in Colloid and Interface Science

Chemistry of Heterocyclic Compounds

Australian Journal of Chemistry

Journal of the Chinese Chemical Society

Journal of the American Chemical Society

Bulletin of the Chemical Society of Japan

Chemistry of Natural Compounds

Anti-Corrosion Methods and Materials

Cement and Concrete Research
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Physical Chemistry Chemical Physics

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