Title: Protonation and deprotonation energies of uracil - Implications for the uracil-water complex
Authors: Nguyen, Minh Tho ×
Chandra, AK
Zeegers-Huyskens, T #
Issue Date: 1998
Series Title: Journal of the Chemical Society. Faraday transactions vol:94 issue:9 pages:1277-1280
Conference: date:Katholieke Univ Leuven, Dept Chem, B-3001 Heverlee, Belgium
Abstract: The proton affinities PA(B) of the four oxygen lone pairs and of the two nitrogen atoms and the deprotonation energies PA(A(-)) of the two NH bonds of uracil are calculated by density functional theory (DFT) using the 6-31G(d,p) and 6-31G+ + (d,p) basis set. The PAs are also calculated by ab initio MO theory (MP4) using 631G(d,p) for comparison. The DFT/B3LYP energies and the frequency shifts of the v(OH) stretching vibrations are calculated with the 6-31+ + G(d,p) basis for the three cyclic structures of the uracil-water complexes. The usual correlations between energies of frequency shifts and the PAs do not hold in the case of closed structures. The most stable cyclic complex is formed at the oxygen lone pair characterized by the lowest basicity and at the NH bond characterized by the highest acidity. The energy of the complex decreases with increasing value of the difference PA(A(-))-PA(B).
ISSN: 0956-5000
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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