The role of excited Rydberg states in electron transfer dissociation

Article Abstract:

Ab initio electronic structure methods are used to estimate the cross sections for electron transfer from donor anions having electron binding energies ranging from 0.001 to 0.6 eV to each of three sites in a model disulfide-linked molecular cation. It is found that the attachment to the ground Rydberg orbital has a higher cross-section than attachment either to the orbital or to certain excited Rydberg orbitals that cleavage of the S-S bond is likely to occur.

Electron transport, Chemical reactions, Anions

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Damage to model DNA fragments by 0.25-1.0 eV electrons attached to a thyamine pi* orbital

Article Abstract:

A study was conducted to examine a range of electron kinetic energies (E), and determine how the rates of cleavage of the sugar-phosphate C-O sigma-bond depend on E and on the solvation environment. The results reveals that electrons of ca. 1.0 eV could attach to form a pi*-anion, which then could break either a 3' or 5' O-C sigma-bond connecting the phosphate to either of two attached sugar groups.

Biological Product (except Diagnostic) Manufacturing, Drugs, Deoxyribonucleic Acid, DNA, Chemical reaction, Rate of, Chemical kinetics, Solvation, Scission (Chemistry)

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Model calculations relevant to disulfide bond cleavage via electron capture influenced by positively charged groups

Article Abstract:

Ab initio electronic calculations are used to study the effects of nonneighboring positively charged groups on the ability of low-energy (<1 eV) electrons to directly attach to S-S standard deviation bonds in disulfides to effect bond cleavage. A mechanism for bond rupture that may be operative in electron capture dissociation (ECD) experiments is proposed.

Electric properties, Electrons, Dissociation, Dissociation reactions, Electron capture

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