The thymine radicals and their respective anions: molecular structures and electron affinities

Autor:	Henry F. Schaefer, Luisa T. M. Profeta, Joseph D. Larkin
Rok vydání:	2003
Předmět:	chemistry.chemical_compound chemistry Computational chemistry Molecular vibration Radical Biophysics Molecule Anion radicals Hydrogen atom Physical and Theoretical Chemistry Condensed Matter Physics Molecular Biology Thymine
Zdroj:	Molecular Physics. 101:3277-3284
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268970310001624993
Popis:	The adiabatic electron affinities (AEA), vertical electron affinities (VEA) and vertical detachment energies (VDE) are predicted for six different radicals derived from thymine by the removal of one hydrogen atom. Geometry optimizations were carried out utilizing the DFT functionals B3LYP, BLYP and BP86 with double-c quality basis sets plus polarization and diffuse functions (DZP++). These methods have been carefully calibrated for the prediction of electron affinities [RIENSTRA-KIRACOFE, J. C., TSCHUMPER, G. S., SCHAEFER, H. F., NANDI, S., and ELLISON, G. B., 2002, Chem. Rev., 102, 231]. All optimized structures were confirmed to be minima via vibrational frequency analyses. Both the neutrals and the anion radicals were observed to possess Cs, symmetry, conserving the parent molecule's qualitative conformation. The electron affinities ranged between 1.04 and 3.74eV for the different radicals, contrasting to the small electron affinities associated with the closed-shell thymine species. The radicals with ...
Databáze:	OpenAIRE
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