TY  - JOUR
A1  - Mayer, Dennis
A1  - Picconi, David
A1  - Robinson, Matthew S.
A1  - Gühr, Markus
T1  - Experimental and theoretical gas-phase absorption spectra of thionated uracils
JF  - Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature
N2  - 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.
KW  - Thiouracil
KW  - Uracil
KW  - UV-VIS Spectroscopy
KW  - Excited-state calculations;
KW  - TD-DFT
KW  - Gas phase
Y1  - 2022
U6  - https://doi.org/10.1016/j.chemphys.2022.111500
SN  - 0301-0104
VL  - 558
PB  - Elsevier
CY  - Amsterdam
ER  -