Article ID Journal Published Year Pages File Type
5416744 Journal of Molecular Structure: THEOCHEM 2010 5 Pages PDF
Abstract
Single point energy calculations, both in vacuum and solution were performed for each NI derivative. The adiabatic and vertical electron affinities and ionization potentials are given for each of the NI derivatives in the ground state. The results suggest that none of the five NI derivatives studied can oxidize DNA nucleobases via direct electron transfer from the ground states, and that the dark toxicity of the compounds is thus most likely very low.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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