Published in

American Institute of Physics, The Journal of Chemical Physics, 9(129), p. 095104, 2008

DOI: 10.1063/1.2958286

Links

Tools

Export citation

Search in Google Scholar

Ab initio determination of the electron affinities of DNA and RNA nucleobases

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Orange circle
Published version: archiving restricted
Data provided by SHERPA/RoMEO

Abstract

High-level quantum-chemical ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute the vertical and adiabatic electron affinities of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. The present results aim for the accurate determination of the intrinsic electron acceptor properties of the isolated nucleic acid bases as described by their electron affinities, establishing an overall set of theoretical reference values at a level not reported before and helping to rule out less reliable theoretical and experimental data and to calibrate theoretical strategies. ; Daniel.Roca@uv.es Manuela.Merchan@uv.es Luis.Serrano@uv.es Mercedes.Rubio@uv.es