Ab initio determination of the ionization potentials of DNA and RNA nucleobases

J Chem Phys. 2006 Aug 28;125(8):084302. doi: 10.1063/1.2336217.

Abstract

Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute vertical and adiabatic ionization potentials of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. Several states of their cations have been also calculated. The present results represent a systematic compendium of these magnitudes, establishing theoretical reference values at a level not reported before, calibrating computational strategies, and guiding the assignment of the features in the experimental photoelectron spectra.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adenine / chemistry
  • Base Composition*
  • Biophysics / methods*
  • Calibration
  • Chemistry, Physical / methods
  • Cytosine / chemistry
  • DNA / chemistry*
  • Guanine / chemistry
  • Ions
  • Photochemistry / methods
  • Quantum Theory
  • RNA / chemistry*
  • Software
  • Thymine / chemistry
  • Uracil / chemistry

Substances

  • Ions
  • Uracil
  • Guanine
  • RNA
  • Cytosine
  • DNA
  • Adenine
  • Thymine