Site-selective soft X-ray absorption as a tool to study protonation and electronic structure of gas-phase DNA

文献情報

出版日 2021-05-10

DOI 10.1039/D1CP01014J

インパクトファクター 3.676

著者

Xin Wang, Sivasudhan Rathnachalam, Klaas Bijlsma, Wen Li, Ronnie Hoekstra, Markus Kubin, Martin Timm, Bernd von Issendorff, Vicente Zamudio-Bayer, Shirin Faraji, Thomas Schlathölter

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要旨

The conformation and the electronic structure of gas-phase oligonucleotides depends strongly on the protonation site. 5′-d(FUAG) can either be protonated at the A-N1 or at the G-N7 position. We have stored protonated 5′-d(FUAG) cations in a cryogenic ion trap held at about 20 K. To identify the protonation site and the corresponding electronic structure, we have employed soft X-ray absorption spectroscopy at the nitrogen K-edge. The obtained spectra were interpreted by comparison to time-dependent density functional theory calculations using a short-range exchange correlation functional. Despite the fact that guanine has a significantly higher proton affinity than adenine, the agreement between experiment and theory is better for the A-N1 protonated system. Furthermore, an inverse site sensitivity is observed in which the yield of the nucleobase fragments that contain the absorption site appears substantially reduced, which could be explained by non-statistical fragmentation processes, localized on the photoabsorbing nucleobase.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Site-selective soft X-ray absorption as a tool to study protonation and electronic structure of gas-phase DNA

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