Modeling EPR parameters of nitrogen containing conjugated radical cations
Author:
Affiliation:
1. Departamento de Química Física Aplicada
2. Facultad de Ciencias
3. Universidad Autónoma de Madrid
4. 28049 Madrid
5. Spain
Abstract
DFT investigation on conjugated radical cations containing14N nucleus to obtain accurate isotropic hyperfine coupling constants.
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2015/RA/C5RA08758A
Reference93 articles.
1. Purine bases, nucleosides, and nucleotides: aqueous solution redox chemistry and transformation reactions of their radical cations and e- and OH adducts
2. Oxidation of DNA: Damage to Nucleobases
3. One-electron oxidation reactions of purine and pyrimidine bases in cellular DNA
4. Influence of Primary Structure on Initial Free Radical Products Trapped in A:T Polydeoxynucleotides X-Irradiated at 4 K
5. Photochemically induced radical addition of tertiary amines to C=C and C=O double bonds: A green chemistry contribution to organic synthesis
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