Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations

We report on a vibrational study of the guanine–cytosine dimer tautomers using state-of-the-art quasiclassical trajectory and semiclassical vibrational spectroscopy. The latter includes possible quantum mechanical effects. Through an accurate comparison to the experimental spectra, we are able to sh...

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Bibliographic Details
Published in:The journal of physical chemistry letters 2023-10, Vol.14 (40), p.8940-8947
Main Authors: Botti, Giacomo, Ceotto, Michele, Conte, Riccardo
Format: Article
Language:English
Subjects:
Letter
Physical Insights into Light Interacting with Matter
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Summary:We report on a vibrational study of the guanine–cytosine dimer tautomers using state-of-the-art quasiclassical trajectory and semiclassical vibrational spectroscopy. The latter includes possible quantum mechanical effects. Through an accurate comparison to the experimental spectra, we are able to shine a light on the hydrogen bond network of one of the main subunits of DNA and put the experimental assignment on a solid footing. Our calculations corroborate the experimental conclusion that the global minimum Watson-and-Crick structure is not detected in the spectra, and there is no evidence of tunnel-effect-based double proton hopping. Our accurate assignment of the spectral features may also serve as a basis for the development of precise force fields to study the guanine–cytosine dimer.
ISSN:1948-7185
1948-7185
DOI:10.1021/acs.jpclett.3c02073