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Structures, electrophilic properties, and hydrogen bonds of cytidine, uridine, and their radical anions: Microhydration effects
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10.1063/1.4812500
/content/aip/journal/jcp/139/2/10.1063/1.4812500
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/2/10.1063/1.4812500

Figures

Image of FIG. 1.
FIG. 1.

Molecular structures of cytidine and uridine with bond lengths in angstrom (black for the optimized neutral structure and red italic for the optimized anion structure).

Image of FIG. 2.
FIG. 2.

Molecular structures for cytidine monohydrates (first line) and their anions (second line), with intermolecular distances in angstrom. The blue, red, grey, and white balls represent N, O, C, and H atoms, respectively.

Image of FIG. 3.
FIG. 3.

Molecular structures for uridine monohydrates (first line) and their anions (second line), with intermolecular distances in angstrom. The blue, red, grey, and white balls represent N, O, C, and H atoms, respectively.

Image of FIG. 4.
FIG. 4.

Singly occupied molecular orbitals for the anions of cytidine, uridine, and their monohydrates.

Image of FIG. 5.
FIG. 5.

Charge distributions in neutral and anionic cytidine, uridine, and their monohydrates.

Image of FIG. 6.
FIG. 6.

Plots of reduced density gradient versus electron density for the lowest-energy structures of monohydrates (Cw-Na, Cw-Aa, Uw-Na, and Uw-Aa).

Image of FIG. 7.
FIG. 7.

Gradient isosurfaces (s = 0.5 a.u.) for the lowest-energy structures of monohydrates (Cw-Na, Cw-Aa, Uw-Na, and Uw-Na). The blue, red, yellow, and white balls represent N, O, C, and H atoms, respectively.

Tables

Generic image for table
Table I.

Calculated vertical detachment energies of cytidine and uridine anions compared to experimental values.

Generic image for table
Table II.

Relative energies (Δ), vertical electron affinities (VEAs), hydration energies (E), and intermolecular contacts for the neutral monohydrated cytidine and uridine.

Generic image for table
Table III.

Relative energies (Δ), vertical detachment energies, hydration energies (E), and intermolecular contacts for the anionic monohydrated cytidine and uridine.

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/content/aip/journal/jcp/139/2/10.1063/1.4812500
2013-07-10
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structures, electrophilic properties, and hydrogen bonds of cytidine, uridine, and their radical anions: Microhydration effects
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/2/10.1063/1.4812500
10.1063/1.4812500
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