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Ionization Energies and Dyson Orbitals of Cytosine and 1-Methylcytosine

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O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz*

Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701

J. Phys. Chem. A, 2003, 107 (6), pp 822–828

DOI: 10.1021/jp021996y

Publication Date (Web): January 16, 2003

Abstract

Electron propagator methods are applied to the vertical ionization energies of the five most stable tautomers of cytosine and to two oxo forms of 1-methylcytosine. For both molecules, there are several isomers within a few kcal/mol of each other. Ionization energies for each isomer have been calculated, therefore. The lowest feature in gas phase photoelectron spectra corresponds to π₁ holes, but broad, higher-energy peaks are produced by two or three cationic states in each isomer. The order of final states is π₁, π₂, n₁, n₂, π₃, π₄ for all isomers except the amino−oxy forms of cytosine, where the order is π₁, n₁, π₂, n₂, π₃, π₄.

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This article has been cited by 9 ACS Journal articles (5 most recent appear below).

Electronic Structure and Spectroscopy of Nucleic Acid Bases: Ionization Energies, Ionization-Induced Structural Changes, and Photoelectron Spectra
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Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment
Emilie Cauët, Marat Valiev and John H. Weare
The Journal of Physical Chemistry B2010 114 (17), 5886-5894
- Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment
  Emilie Cauët, Marat Valiev and John H. Weare
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  Vertical ionization potentials (IPs) of nucleobases embedded in a fully solvated DNA fragment (12-mer B-DNA fragment + 22 sodium counterions + 5760 water molecules equilibrated to 298 K) have been calculated using a combined quantum mechanical molecular ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Vertical Ionization Energies of Adenine and 9-Methyl Adenine
O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz
The Journal of Physical Chemistry A2009 113 (52), 14630-14635
- Vertical Ionization Energies of Adenine and 9-Methyl Adenine
  O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz
  The Journal of Physical Chemistry A2009 113 (52), 14630-14635
  Vertical ionization energies of 9-H adenine and 9-methyl adenine have been calculated with the following, ab initio, electron propagator methods: the outer valence Green’s function (OVGF), partial third-order theory (P3), and the third-order algebraic ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Excited-State Dynamics of Cytosine Tautomers
Kyriaki Kosma, Christian Schröter, Elena Samoylova, Ingolf Volker Hertel and Thomas Schultz
Journal of the American Chemical Society2009 131 (46), 16939-16943
- Excited-State Dynamics of Cytosine Tautomers
  Kyriaki Kosma, Christian Schröter, Elena Samoylova, Ingolf Volker Hertel and Thomas Schultz
  Journal of the American Chemical Society2009 131 (46), 16939-16943
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  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Ca, Cd, Zn, and Their Ions Interacting with Cytosine: A Theoretical Study
Marco-Vinicio Vázquez and Ana Martínez
The Journal of Physical Chemistry A2007 111 (39), 9931-9939
- Ca, Cd, Zn, and Their Ions Interacting with Cytosine: A Theoretical Study
  Marco-Vinicio Vázquez and Ana Martínez
  The Journal of Physical Chemistry A2007 111 (39), 9931-9939
  Metal atoms play a major role in the chemical behavior of biological systems. In this work, known issues of the metal−base interactions, such as the stabilization of different tautomers of cytosine that could be incompatible with the DNA double helix, are ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links