Experimental and theoretical gas-phase absorption spectra of thionated uracils
- We present a comparative study of the gas-phase UV spectra of uracil and its thionated counterparts (2-thiouracil, 4-thiouracil and 2,4-dithiouracil), closely supported by time-dependent density functional theory calculations to assign the transitions observed. We systematically discuss pure gas-phase spectra for the (thio)uracils in the range of 200-400 nm (similar to 3.2-6.4 eV), and examine the spectra of all four species with a single theoretical approach. We note that specific vibrational modelling is needed to accurately determine the spectra across the examined wavelength range, and systematically model the transitions that appear at wavelengths shorter than 250 nm. Additionally, we find in the cases of 2-thiouracil and 2,4-dithiouracil, that the gas-phase spectra deviate significantly from some previously published solution-phase spectra, especially those collected in basic environments.
Author details: | Dennis MayerORCiDGND, David PicconiORCiD, Matthew S. RobinsonORCiD, Markus GührORCiDGND |
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DOI: | https://doi.org/10.1016/j.chemphys.2022.111500 |
ISSN: | 0301-0104 |
Title of parent work (English): | Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature |
Publisher: | Elsevier |
Place of publishing: | Amsterdam |
Publication type: | Article |
Language: | English |
Date of first publication: | 2022/06/01 |
Publication year: | 2022 |
Release date: | 2024/03/21 |
Tag: | Excited-state calculations;; Gas phase; TD-DFT; Thiouracil; UV-VIS Spectroscopy; Uracil |
Volume: | 558 |
Article number: | 111500 |
Number of pages: | 9 |
Funding institution: | Volkswagen foundation; DFG [GU 1478/1-1] |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie | |
DDC classification: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften | |
Peer review: | Referiert |