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The water exchange process of tetraaquaplatinum(II): Density-functional theory and ab initio computational study
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10.1063/1.2167643
/content/aip/journal/jcp/124/7/10.1063/1.2167643
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/7/10.1063/1.2167643

Figures

Image of FIG. 1.
FIG. 1.

B3LYP optimized structures for the species involved in the water exchange process of tetraaquaplatinum(II).

Image of FIG. 2.
FIG. 2.

Representation of the imaginary normal mode calculated at the B3LYP level of theory for the transition state.

Image of FIG. 3.
FIG. 3.

Variation of Pt–O and bond length in different levels of theory for the exchange process.

Image of FIG. 4.
FIG. 4.

(a) IRC analysis for the water exchange process of tetraaquaplatinum(II); (b) change in Pt–O and bond length along the IRC.

Image of FIG. 5.
FIG. 5.

HOMO-LUMO energy gap (ev) for all species involved in the water exchange process of tetraaquaplatinum(II).

Image of FIG. 6.
FIG. 6.

Energy profile for the water exchange process of tetraaquaplatinum(II).

Tables

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Table I.

Structural analysis for the transition state (TS) in gas phase of the water exchange reaction. In parentheses are the respective values in Onsager reaction field model.

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Table II.

Total energy and Gibbs free energy , in hartees for the reaction intermediates (I1 and I2) and the transition state of the water exchange reaction. Gibbs free energy is obtained after thermal correction to Gibbs free energy with respective scale factor of level of theory (Ref. 32).

Generic image for table
Table III.

Rate constant and free energy of activation ( in ) for forward and reverse exchange processes are shown in different levels of theory and SCRF model. Rate constants in .

Generic image for table
Table IV.

Thermodynamic parameters for the exchange process ( and are in and in ).

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/content/aip/journal/jcp/124/7/10.1063/1.2167643
2006-02-21
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The water exchange process of tetraaquaplatinum(II): Density-functional theory and ab initio computational study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/7/10.1063/1.2167643
10.1063/1.2167643
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