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Effect of microhydration on the guanidinium⋯benzene interaction
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10.1063/1.3663277
/content/aip/journal/jcp/135/21/10.1063/1.3663277
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/21/10.1063/1.3663277

Figures

Image of FIG. 1.
FIG. 1.

Structural patterns employed in the guanidinium⋯benzene⋯water clusters.

Image of FIG. 2.
FIG. 2.

Optimized structures of the clusters studied. Only the most stable structure is shown when more than one was found during optimization.

Image of FIG. 3.
FIG. 3.

Variation of the energy differences relative to the T structures for the clusters formed by guanidinium, benzene, and n water molecules. Solid lines represent complexation energies. Dotted lines are interaction energies.

Image of FIG. 4.
FIG. 4.

Incremental complexation energy for the clusters studied in this work.

Image of FIG. 5.
FIG. 5.

Interaction and complexation energies between hydrated guanidinium and benzene. Solid lines represent complexation energies. Dotted lines are interaction energies.

Image of FIG. 6.
FIG. 6.

Contributions to the interaction energy between hydrated guanidinium and benzene as obtained from SAPT/(DFT) calculations.

Tables

Generic image for table
Table I.

Complexation energies (kJ/mol) and distances (Å) for the clusters with 0 and 1 water molecule obtained applying the counterpoise method at the MP2/aug-cc-pVDZ level. Different geometries are employed as obtained at different levels of calculation with and without counterpoise correction during optimization. CP indicates counterpoise-corrected geometry optimization.

Generic image for table
Table II.

Interaction and complexation energies (kJ/mol) for the clusters studied in this work.

Generic image for table
Table III.

Interaction and complexation energies (kJ/mol) for the interaction between hydrated guanidinium and benzene.

Generic image for table
Table IV.

Pair energy contributions to the interaction energy in kJ/mol. Bz, G and W are benzene, guanidinium and water, respectively.

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/content/aip/journal/jcp/135/21/10.1063/1.3663277
2011-12-01
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effect of microhydration on the guanidinium⋯benzene interaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/21/10.1063/1.3663277
10.1063/1.3663277
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