The uracil dimer and trimer covalent anions: An ab initio study

Abraham F. Jalbout; Ludwik Adamowicz

doi:10.1016/j.cplett.2005.11.108

The uracil dimer and trimer covalent anions: An ab initio study

Abraham F. Jalbout, Ludwik Adamowicz

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Abstract

In this work, we present new structures for both the uracil dimer anion (U2-) and trimer anion (U3-) calculated at the MP2/6-31++G** level of theory. In these systems, the excess electron is localized at only one uracil unit in a π-state and that molecule shows some off-plane distortion leading to higher anion stabilization. In both structures excess electron attachment leads to the formation of a stable covalent anion, with electron affinity values of 0.25, 0.05 eV for U₂ and U₃, respectively. Experimental implications in relation to the calculated data are also discussed.

Original language	English (US)
Pages (from-to)	209-214
Number of pages	6
Journal	Chemical Physics Letters
Volume	420
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.11.108
State	Published - Mar 10 2006

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2005.11.108

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abstract = "In this work, we present new structures for both the uracil dimer anion (U2-) and trimer anion (U3-) calculated at the MP2/6-31++G** level of theory. In these systems, the excess electron is localized at only one uracil unit in a π-state and that molecule shows some off-plane distortion leading to higher anion stabilization. In both structures excess electron attachment leads to the formation of a stable covalent anion, with electron affinity values of 0.25, 0.05 eV for U2 and U3, respectively. Experimental implications in relation to the calculated data are also discussed.",

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N2 - In this work, we present new structures for both the uracil dimer anion (U2-) and trimer anion (U3-) calculated at the MP2/6-31++G** level of theory. In these systems, the excess electron is localized at only one uracil unit in a π-state and that molecule shows some off-plane distortion leading to higher anion stabilization. In both structures excess electron attachment leads to the formation of a stable covalent anion, with electron affinity values of 0.25, 0.05 eV for U2 and U3, respectively. Experimental implications in relation to the calculated data are also discussed.

AB - In this work, we present new structures for both the uracil dimer anion (U2-) and trimer anion (U3-) calculated at the MP2/6-31++G** level of theory. In these systems, the excess electron is localized at only one uracil unit in a π-state and that molecule shows some off-plane distortion leading to higher anion stabilization. In both structures excess electron attachment leads to the formation of a stable covalent anion, with electron affinity values of 0.25, 0.05 eV for U2 and U3, respectively. Experimental implications in relation to the calculated data are also discussed.

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The uracil dimer and trimer covalent anions: An ab initio study

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