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Base-pair interactions in the gas-phase proton-bonded complexes of and
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10.1063/1.2817604
/content/aip/journal/jcp/127/24/10.1063/1.2817604
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/24/10.1063/1.2817604

Figures

Image of FIG. 1.
FIG. 1.

Structures and optimized bond lengths for the protonated monomers of cytosine and guanine, and .

Image of FIG. 2.
FIG. 2.

Optimized structures for the proton-bonded dimer of cytosine and guanine, and .

Image of FIG. 3.
FIG. 3.

Predicted IR spectra and normal modes for the proton-bonded complexes of and .

Image of FIG. 4.
FIG. 4.

Optimized triplet structures of and .

Image of FIG. 5.
FIG. 5.

Predicted IR spectra and normal modes for the triplets of and .

Image of FIG. 6.
FIG. 6.

Transition state structures for proton transfer in the dimer and in the triplet .

Tables

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Table I.

Optimized bond lengths and harmonic vibrational frequencies for the protonated cytosine and guanine, and .

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Table II.

Optimized bond lengths of the proton-bonded dimer structures of cytosine and guanine, and .

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Table III.

Dissociation energetics for the dissociation of and into C and . stands for the electronic dissociation energy, for the dissociation energy after zero-point energy corrections, for the dissociation energy with BSSEs corrections, and for the free energy change in base pairing.

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Table IV.

Optimized bond lengths of the triplet structures of DNA bases, and .

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Table V.

Energy difference between the triplet structures, . stands for the electronic energy difference, for the energy difference after zero-point corrections, for the difference in free energy. is the difference in total interaction energy obtained with counterpoise corrections in the trimer-centered basis set.

Generic image for table
Table VI.

Dissociation energetics for the dimeric components emerging in the dissociation asymptotes of triplet, evaluated for the dissociation reactions of GC into and into . stands for the electronic dissociation energy, for the dissociation energy after zero-point energy corrections, for the dissociation energy with BSSE corrections, and for the free energy change in base pairing.

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Table VII.

Dissociation energetics for and triplet structures into , , , and .

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Table VIII.

Optimized bond lengths of the transition states (TSs) in proton transfer.

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Table IX.

Energy barriers for proton transfer in . and . Forward reaction represents the proton transfer from cytosine to guanine moiety. Backward reaction represents the reverse transfer. The barrier was calculated by taking the energy difference between the transition state and corresponding minimum energy structure.

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/content/aip/journal/jcp/127/24/10.1063/1.2817604
2007-12-27
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Base-pair interactions in the gas-phase proton-bonded complexes of C+G and C+GC
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/24/10.1063/1.2817604
10.1063/1.2817604
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