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Effects of microsolvation on uracil and its radical anion:
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10.1063/1.2356464
/content/aip/journal/jcp/125/14/10.1063/1.2356464
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2356464

Figures

Image of FIG. 1.
FIG. 1.

Atom numbering scheme for the canonical structure of uracil.

Image of FIG. 2.
FIG. 2.

Molecular structures for uracil monohydrates (left column) and their respective anions (right column) with selected geometrical parameters, optimized at the level of theory.

Image of FIG. 3.
FIG. 3.

The singly occupied molecular orbitals (SOMOs) for the anions of the uracil monohydrates.

Image of FIG. 4.
FIG. 4.

Prospective water-binding sites of uracil, populated in the order of for the neutral monohydrate.

Image of FIG. 5.
FIG. 5.

Selected structures for neutral uracil dihydrates (left column) and their respective anions (right column), optimized at the level of theory.

Image of FIG. 6.
FIG. 6.

The most stable structures for the neutral tri-, tetra-, and pentahydrates of uracil, optimized at the level of theory.

Image of FIG. 7.
FIG. 7.

The most stable structures for the anionic tri-, tetra-, and pentahydrates of uracil, optimized at the level of theory.

Image of FIG. 8.
FIG. 8.

The second stable structure for the uracil tetrahydrate anion, optimized at the level of theory.

Image of FIG. 9.
FIG. 9.

Electron affinities in eV for uracil hydrates with up to five water molecules: VDEs for the most stable anionic hydrates (◆), ZPVE-corrected AEAs for the lowest-lying anionic (∎) and neutral (●) hydrates, and ZPVE-corrected absolute AEAs (▴).

Image of FIG. 10.
FIG. 10.

Comparison of the VDE and AEA between the uracil hydrates and the thymine hydrates.

Tables

Generic image for table
Table I.

Relative energies and hydration energies in of uracil hydrates and their anions (ZPVE-corrected values in parentheses). (See figures for numbering of the different structures.)

Generic image for table
Table II.

Vertical detachment energies (VDEs) and adiabatic electron affinities (AEAs) in eV for uracil and its hydrates (ZPVE-corrected values in parentheses). (See figures for the numbering of the different structures.)

Generic image for table
Table III.

Absolute adiabatic electron affinities in eV of uracil and its hydrates (ZPVE-corrected values in parentheses).

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/content/aip/journal/jcp/125/14/10.1063/1.2356464
2006-10-09
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effects of microsolvation on uracil and its radical anion: Uracil∙(H2O)n(n=1–5)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2356464
10.1063/1.2356464
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