Handbook of Computational Chemistry 2015
DOI: 10.1007/978-94-007-6169-8_48-1
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Consequences of Electron Attachment to Modified Nucleosides Incorporated into DNA

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“…The analysis of the spin multiplicity of the parent anion indicates a quintet electronic structure. The vertical attachment energy (VAE) (also named vertical electron affinity VEA 37 ) is calculated to be positive by 0.39 eV. The relaxed [Mn(II)-(acac) 2 ]* − anion is found lower in energy by 0.05 eV, providing a positive adiabatic electron affinity (AEA) of 0.44 eV (Figure 2b).…”
Section: ■ Results and Discussionmentioning
confidence: 99%
“…The analysis of the spin multiplicity of the parent anion indicates a quintet electronic structure. The vertical attachment energy (VAE) (also named vertical electron affinity VEA 37 ) is calculated to be positive by 0.39 eV. The relaxed [Mn(II)-(acac) 2 ]* − anion is found lower in energy by 0.05 eV, providing a positive adiabatic electron affinity (AEA) of 0.44 eV (Figure 2b).…”
Section: ■ Results and Discussionmentioning
confidence: 99%
“…Reactions of radiation-produced electrons with DNA-models have been extensively studied using pulse radiolysis, electron spin resonance (ESR), and theory [3,5,6,7,13,14,15,16,17]. The reactivity of radiation-produced electrons is very dependent on the medium and their energies and these are defined as: (i) Electrons with kinetic energy between 0 and 20 eV are termed low-energy electrons (LEE) [1,2,3,4,5,6,7,8] and are produced in large numbers (~4 × 10 4 electrons per MeV energy deposited) along the tracks of the ionizing radiation [11].…”
Section: Various States Of Radiation-produced Electronsmentioning
confidence: 99%