Jump to main content
Jump to site search

Issue 6, 2015
Previous Article Next Article

Hole delocalization over adenine tracts in single stranded DNA oligonucleotides

Author affiliations

Abstract

Adiabatic ionization energies of single stranded DNA oligonucleotides containing adenine tracts of different sizes have been computed at the DFT level and compared with the oxidation potentials determined by differential pulse voltammetry. Geometry optimizations have been performed at the full quantum mechanical level, including the sugar phosphate backbone and solvent effects. The observed progressive lowering of the ionization energy upon increasing the number of consecutive adenines is well predicted, the computed ionization potential shifts being in very good agreement with the experimental outcomes, both by using pure and hybrid functionals. The spin density of the oligonucleotide radical cations is distributed almost over the whole adenine tract, forming delocalized polarons.

Graphical abstract: Hole delocalization over adenine tracts in single stranded DNA oligonucleotides

Back to tab navigation

Supplementary files

Article information


Submitted
23 Sep 2014
Accepted
05 Jan 2015
First published
09 Jan 2015

Phys. Chem. Chem. Phys., 2015,17, 4750-4756
Article type
Paper

Hole delocalization over adenine tracts in single stranded DNA oligonucleotides

A. Capobianco, T. Caruso and A. Peluso, Phys. Chem. Chem. Phys., 2015, 17, 4750 DOI: 10.1039/C4CP04282D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements