title: Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy.
abstract: 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.
authors.affiliation: Italian Institute of Technology, IIT@NEST Center for Nanotechnology Innovation, Piazza San Silvestro 12, I-56125 Pisa, Italy. giuseppe.brancato@iit.it
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Brancato
authors.forename: Nadia
authors.initials: N
authors.lastname: Rega
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
mesh_terms: 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*
chemical_list: D005609:Free Radicals; D012996:Solutions; D014867:Water; D014498:Uracil