Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416744 | Journal of Molecular Structure: THEOCHEM | 2010 | 5 Pages |
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
Authors
Meghan M. MacIntyre, Jaime M. Martell, Leif A. Eriksson,