Search for stable anions of uracil-water clusters. Ab initio theoretical studies

Johan Smets, Dayle M A Smith, Yasser Elkadi, Ludwik Adamowicz

Research output: Contribution to journalArticle

75 Citations (Scopus)

Abstract

In this work we investigate the ability of the uracil·water complex to form stable anionic systems. As the experimental evidence and theoretical calculations have indicated, the isolated uracil molecule can only attach an excess electron into a diffuse dipole-bound state, while some recent experiments suggest that the uracil· water complex can form a more stable valence-type anion. In this work we demonstrate that it is possible to converge ab initio calculations of uracil·(H2O)3- to an equilibrium structure that is significantly different from the structure of the neutral cluster and that has a positive and remarkably significant vertical ionization potential. Apart from the valence anion, the uracil·(H2O)3 complex can form a stable dipole - bound anion, but as the present calculations indicate the electron affinity, which corresponds to this attachment, is very small (13 meV). The structure of the dipole-bound anion is virtually identical with the structure of the neutral complex.

Original languageEnglish (US)
Pages (from-to)9152-9156
Number of pages5
JournalJournal of Physical Chemistry A
Volume101
Issue number48
StatePublished - Nov 27 1997

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uracil
Uracil
Anions
anions
Water
dipoles
water
valence
Electron affinity
Ionization potential
electron affinity
ionization potentials
attachment
Molecules
Electrons
molecules
electrons
Experiments

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Search for stable anions of uracil-water clusters. Ab initio theoretical studies. / Smets, Johan; Smith, Dayle M A; Elkadi, Yasser; Adamowicz, Ludwik.

In: Journal of Physical Chemistry A, Vol. 101, No. 48, 27.11.1997, p. 9152-9156.

Research output: Contribution to journalArticle

Smets, Johan ; Smith, Dayle M A ; Elkadi, Yasser ; Adamowicz, Ludwik. / Search for stable anions of uracil-water clusters. Ab initio theoretical studies. In: Journal of Physical Chemistry A. 1997 ; Vol. 101, No. 48. pp. 9152-9156.
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