Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil

C. Desfrançois, H. Abdoul-Carime, S. Carles, V. Périquet, J. P. Schermann, Dayle M A Smith, Ludwik Adamowicz

Research output: Contribution to journalArticle

55 Citations (Scopus)

Abstract

The influence of N-methylation on the dipole-bound electron affinities of pyrimidine nucleic acid bases, uracil and thymine, has been investigated theoretically using ab initio quantum mechanical calculations, and experimentally using Rydberg electron transfer spectroscopy. Both experiment and theory are consistent in showing that replacement of hydrogen atoms by methyl groups reduces electron affinities corresponding to formation of dipole-bound anions of these systems. Also, the distortion of the anion geometries with respect to the geometries of the neutral parents are reduced with the methylation.

Original languageEnglish (US)
Pages (from-to)11876-11883
Number of pages8
JournalThe Journal of Chemical Physics
Volume110
Issue number24
StatePublished - Jun 22 1999

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Electron affinity
uracil
methylation
Methylation
Thymine
Uracil
thymine
electron affinity
Anions
dipoles
anions
Geometry
nucleic acids
pyrimidines
geometry
Nucleic Acids
Hydrogen
hydrogen atoms
electron transfer
Spectroscopy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Desfrançois, C., Abdoul-Carime, H., Carles, S., Périquet, V., Schermann, J. P., Smith, D. M. A., & Adamowicz, L. (1999). Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil. The Journal of Chemical Physics, 110(24), 11876-11883.

Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil. / Desfrançois, C.; Abdoul-Carime, H.; Carles, S.; Périquet, V.; Schermann, J. P.; Smith, Dayle M A; Adamowicz, Ludwik.

In: The Journal of Chemical Physics, Vol. 110, No. 24, 22.06.1999, p. 11876-11883.

Research output: Contribution to journalArticle

Desfrançois, C, Abdoul-Carime, H, Carles, S, Périquet, V, Schermann, JP, Smith, DMA & Adamowicz, L 1999, 'Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil', The Journal of Chemical Physics, vol. 110, no. 24, pp. 11876-11883.
Desfrançois C, Abdoul-Carime H, Carles S, Périquet V, Schermann JP, Smith DMA et al. Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil. The Journal of Chemical Physics. 1999 Jun 22;110(24):11876-11883.
Desfrançois, C. ; Abdoul-Carime, H. ; Carles, S. ; Périquet, V. ; Schermann, J. P. ; Smith, Dayle M A ; Adamowicz, Ludwik. / Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil. In: The Journal of Chemical Physics. 1999 ; Vol. 110, No. 24. pp. 11876-11883.
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