Electron affinities, vertical electron detachment energies, and isomerization energies of 4-thiouracil, 2-thiouracil, and 2,4-dithiouracil and their valence anions have been calculated with ab initio electron propagator and other many-body methods. Anions in which protons have been transferred to the C5 from the N1 or N3 ring positions have been considered, but the canonical forms are most stable for the 4-thiouracil and 2,4-dithiouracil anions. Electron affinities of 0.61, 0.26, and 0.87 eV have been determined for 4-thiouracil, 2-thiouracil, and 2,4-dithiouracil, respectively. Electron propagator calculations on the canonical anions yield vertical electron detachment energies that are in close agreement with experimental peaks at 1.05, 3.21, and 3.32 eV for 4-thiouracil and at 1.4 eV for 2,4-dithiouracil.
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21 February 2011
Research Article|
February 15 2011
Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions
O. Dolgounitcheva;
O. Dolgounitcheva
Department of Chemistry and Biochemistry,
Auburn University
, Auburn, Alabama 36849-5312, USA
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V. G. Zakrzewski;
V. G. Zakrzewski
Department of Chemistry and Biochemistry,
Auburn University
, Auburn, Alabama 36849-5312, USA
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J. V. Ortiz
J. V. Ortiz
a)
Department of Chemistry and Biochemistry,
Auburn University
, Auburn, Alabama 36849-5312, USA
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a)
Electronic mail: ortiz@auburn.edu.
J. Chem. Phys. 134, 074305 (2011)
Article history
Received:
January 05 2011
Accepted:
January 24 2011
Connected Content
A companion article has been published:
Photoelectron spectroscopic study of the negative ions of 4-thiouracil and 2,4-dithiouracil
Citation
O. Dolgounitcheva, V. G. Zakrzewski, J. V. Ortiz; Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions. J. Chem. Phys. 21 February 2011; 134 (7): 074305. https://doi.org/10.1063/1.3555179
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