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Comparison of hydration reactions for “piano-stool” RAPTA-B and [Ru(η6− arene)(en)Cl]+ complexes: Density functional theory computational study
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10.1063/1.3515534
/content/aip/journal/jcp/134/2/10.1063/1.3515534
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3515534

Figures

Image of FIG. 1.
FIG. 1.

Energy profile of pseudoassociative hydration reactions of [Ru(arene)(en)Cl]+, [Ru(arene)(pta)Cl2], and [Pt(NH3)2Cl2] complexes at the B3LYP/6–31++G(2dp,2pd)/CPCM(UA0) level.

Image of FIG. 2.
FIG. 2.

Reaction coordinate for the dissociative mechanism of RAPTA dechlorination at the B3LYP/6-31++G(2dp,2pd)/CPCM level.

Image of Scheme 1.
Scheme 1.

Structural formulas of (a) Ru_en and (b) RAPTA-B complexes.

Tables

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Table I.

Metal-ligand coordination distances (in Å) within the hydration reactions for [Ru(arene)(en)Cl]+, [Ru(arene)(pta)Cl2], and [Pt(NH3)2Cl2] complexes. The optimized bond lengths were obtained at the B3LYP/BS1/CPCM and T = 298 K level.

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Table II.

Gibbs energy reaction surface (in kcal/mol) and rate constants (in s−1 in gray) at the B3LYP/BS2/CPCM level.

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Table III.

Stabilization and binding energies of the ligands (in kcal/mol), a = NH3, w = H2O, ben = benzene, en and pta ligands are defined in the text. The calculations were done at the B3LYP/BS2/CPCM level.

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Table III.

(Continued).

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Table IV.

Critical points of all the M–L bonds (in e/a.u.3). The analyses were done at the B3LYP/B2/CPCM level.

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Table V.

Natural population analysis of the key atoms (in e). The analyses were done at the B3LYP/B2/CPCM level.

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/content/aip/journal/jcp/134/2/10.1063/1.3515534
2011-01-12
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Comparison of hydration reactions for “piano-stool” RAPTA-B and [Ru(η6− arene)(en)Cl]+ complexes: Density functional theory computational study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3515534
10.1063/1.3515534
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