Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy.
ESR experimental data combined with quantum mechanical calculations and first-principle molecular dynamics simulations have allowed the unequivocal identification and characterization of the canonical form of the uracil anion radical as the prevalent tautomer in aqueous solution, contrary to both gas-phase results and recently reported results in solution based on thermodynamic analyses. The present study confirms the effectiveness of spectroscopic/theoretical investigations of short lived molecular species in different environments.
Brancato
Giuseppe
G
Italian Institute of Technology, IIT@NEST Center for Nanotechnology Innovation, Piazza San Silvestro 12, I-56125 Pisa, Italy. giuseppe.brancato@iit.it
Rega
Nadia
N
Barone
Vincenzo
V
D004578:Electron Spin Resonance Spectroscopy; D005609:Free Radicals / Q000737:chemistry; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012996:Solutions; D013057:Spectrum Analysis; D013816:Thermodynamics; D014498:Uracil / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
D005609:Free Radicals; D012996:Solutions; D014867:Water; D014498:Uracil