TY - JOUR
T1 - Theoretical study of the ionization potential of thymine
T2 - Effect of adding conjugated functional groups
AU - Vega-Arroyo, Manuel
AU - LeBreton, Pierre R.
AU - Rajh, Tijana
AU - Zapol, Peter
AU - Curtiss, Larry A.
N1 - Funding Information: This work was supported by the US Department of Energy’s Office of Basic Energy Sciences, Division of Chemical Sciences, under contract no. W-31-109-ENG-38. Manuel Vega-Arroyo also acknowledges support from the Division of Educational Programs at Argonne National Laboratory. Funding Information: The submitted manuscript has been created by the University of Chicago as Operator of Argonne National Laboratory (‘Argonne’) under Contract No. W-31-109-ENG-38 with the US Department of Energy. The US Government retains for itself, and others acting on its behalf, a paid-up, nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government.
PY - 2003/10/13
Y1 - 2003/10/13
N2 - The ionization potential of thymine functionalized at the C5 position with the truncated linker groups, -CH=CHCO2CH3 and -CH=CHCONHCH3, was examined using density functional theory. Results indicate that the addition of the carboxyl group to thymine lowers the adiabatic ionization potential by 0.4 eV. Further, modification of the carboxyl group by an amino group lowers the ionization potential by another 0.2 eV. The effect of solvation and base pairing with adenine on the modified thymine ionization energies was also investigated. The results provide evidence that linker groups can dampen the influence of adenine base pairing on thymine charge transfer.
AB - The ionization potential of thymine functionalized at the C5 position with the truncated linker groups, -CH=CHCO2CH3 and -CH=CHCONHCH3, was examined using density functional theory. Results indicate that the addition of the carboxyl group to thymine lowers the adiabatic ionization potential by 0.4 eV. Further, modification of the carboxyl group by an amino group lowers the ionization potential by another 0.2 eV. The effect of solvation and base pairing with adenine on the modified thymine ionization energies was also investigated. The results provide evidence that linker groups can dampen the influence of adenine base pairing on thymine charge transfer.
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U2 - 10.1016/j.cplett.2003.08.072
DO - 10.1016/j.cplett.2003.08.072
M3 - Article
SN - 0009-2614
VL - 380
SP - 54
EP - 62
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -