Low-Lying π* Resonances of Standard and Rare DNA and RNA Bases Studied by the Projected CAP/SAC-CI Method

The Journal of Physical Chemistry. a
Yuki KanazawaT Sommerfeld

Abstract

Low-lying π* resonance states of DNA and RNA bases have been investigated by the recently developed projected complex absorbing potential (CAP)/symmetry-adapted cluster-configuration interaction (SAC-CI) method using a smooth Voronoi potential as CAP. In spite of the challenging CAP applications to higher resonance states of molecules of this size, the present calculations reproduce resonance positions observed by electron transmission spectra (ETS) provided the anticipated deviations due to vibronic effects and limited basis sets are taken into account. Moreover, for the standard nucleobases, the calculated positions and widths qualitatively agree with those obtained in previous electron scattering calculations. For guanine, both keto and enol forms were examined, and the calculated values of the keto form agree clearly better with the experimental findings. In addition to these standard bases, three modified forms of cytosine, which serve as epigenetic or biomarkers, were investigated: formylcytosine, methylcytosine, and chlorocytosine. Last, a strong correlation between the computed positions and the observed ETS values is demonstrated, clearly suggesting that the present computational protocol should be useful for predictin...Continue Reading

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Citations

Oct 28, 2016·Physical Chemistry Chemical Physics : PCCP·Mark A Fennimore, Spiridoula Matsika
Mar 14, 2017·Journal of Chemical Theory and Computation·Debarati BhattacharyaNimrod Moiseyev
Jun 24, 2017·Physical Chemistry Chemical Physics : PCCP·Mark A FennimoreSpiridoula Matsika
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Jan 3, 2020·The Journal of Chemical Physics·Mushir ThodikaSpiridoula Matsika
Aug 12, 2017·The Journal of Chemical Physics·Fernanda B NunesSergio d'Almeida Sanchez
Nov 6, 2020·Chemical Communications : Chem Comm·Daly Davis, Y Sajeev
Feb 17, 2018·The Journal of Physical Chemistry. a·Thomas SommerfeldMasahiro Ehara
Apr 4, 2018·The Journal of Physical Chemistry. a·Mark A Fennimore, Spiridoula Matsika
Aug 28, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Fatemeh Abyar, Igor Novak

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