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Barrier-free proton transfer in the valence anion of -deoxyadenosine--monophosphate. II. A computational study
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10.1063/1.2823002
/content/aip/journal/jcp/128/4/10.1063/1.2823002
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/4/10.1063/1.2823002

Figures

Image of FIG. 1.
FIG. 1.

The neutral conformers of .

Image of FIG. 2.
FIG. 2.

The anionic geometries obtained in the course of geometry optimization that started from the neutral configurations of together with their singly occupied molecular orbital. The X⋯H distance and X⋯HY angle are given in Å and degrees, respectively.

Image of FIG. 3.
FIG. 3.

The selected anionic geometries belonging to the south-syn family of conformations and their singly occupied molecular orbital. The X⋯H distance and X⋯HY angle are given in Å and degrees, respectively.

Tables

Generic image for table
Table I.

Energetic charcteristics of conformers of -deoxyadenosine -phosphate (-dAMPH). and stands for the relative energy and the Gibbs free energy, respectively. The relative values are calculated at the level with repect to the south-syn conformer.

Generic image for table
Table II.

Values of relative stability and adiabatic electron affinity in terms of electronic energy , free energy , and electron vertical detachment energy (VDE) for the conformers of -dAMPH, calculated at the level.

Generic image for table
Table III.

Values of relative stability and adiabatic electron affinity in terms of electronic energy , free energy , and electron vertical detachment energy (VDE) for the proton transferred conformers of -dAMPH anion calculated at the level.

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/content/aip/journal/jcp/128/4/10.1063/1.2823002
2008-01-30
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Barrier-free proton transfer in the valence anion of 2′-deoxyadenosine-5′-monophosphate. II. A computational study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/4/10.1063/1.2823002
10.1063/1.2823002
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