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Solvated Succinate Dianion: Structures, Electron Binding Energies, and Dyson Orbitals

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Srikanth Kambalapalli and J. V. Ortiz*

Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701

J. Phys. Chem. A, 2003, 107 (48), pp 10360–10369

DOI: 10.1021/jp030802r

Publication Date (Web): November 11, 2003

Section:

Physical Organic Chemistry

Abstract

Structures and isomerization energies for the succinate dianion, O₂C(CH₂)₂CO₂^2-, in coordination with one or two water molecules are obtained from ab initio calculations. For the monohydrated case, the most stable structure has two hydrogen bonds between the water and one of the carboxylate groups in a bifurcated arrangement, while the next most stable structure places the water in a bridge between the carboxylate groups. Electron detachment energies obtained from electron propagator calculations agree closely with anion photoelectron spectra. Corresponding Dyson orbitals are most concentrated on carboxylate oxygens that are not directly involved in hydrogen bonds. For the dihydrated complex, the most stable structure has a water molecule coordinated to each carboxylate in a bifurcated arrangement, but there is a closely lying alternative in which there is one bifurcated water molecule coordinated to a carboxylate and another water molecule that bridges between the carboxylates. Predicted electron detachment energies are close to estimates that are made by extrapolation from experimental data on related hydrated dianions. Carboxylate oxygens make the largest contributions to the Dyson orbitals for the lowest electron detachment energies. In the alternative dihydrated structure, carboxylate oxygen amplitudes are reduced by the presence of hydrogen bonding in the Dyson orbitals for the lowest electron detachment energy.

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This article has been cited by 3 ACS Journal articles (3 most recent appear below).

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First Principles Study on the Solvation and Structure of C₂O₄^2-(H₂O)_n, n = 6−12
Bing Gao and Zhi-feng Liu
The Journal of Physical Chemistry A2005 109 (40), 9104-9111
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  The structures and energies of hydrated oxalate clusters, C2O42-(H2O)n, n = 6−12, are obtained by density functional theory (DFT) calculations and compared to SO42-(H2O)n. Although the evolution of the cluster structure with size is similar to that of SO4...
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On the Stability of IrCl₆^3- and Other Triply Charged Anions: Solvent Stabilization versus Ionic Fragmentation and Electron Detachment for the IrCl₆^3-·(H₂O)_n n = 0−10 Microsolvated Clusters
William E. Boxford and Caroline E. H. Dessent
The Journal of Physical Chemistry A2005 109 (26), 5836-5845
- On the Stability of IrCl₆^3- and Other Triply Charged Anions: Solvent Stabilization versus Ionic Fragmentation and Electron Detachment for the IrCl₆^3-·(H₂O)_n n = 0−10 Microsolvated Clusters
  William E. Boxford and Caroline E. H. Dessent
  The Journal of Physical Chemistry A2005 109 (26), 5836-5845
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History

Published In Issue December 04, 2003
Received June 30, 2003
Revised August 29, 2003

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Article

Solvated Succinate Dianion: Structures, Electron Binding Energies, and Dyson Orbitals

Abstract

Citing Articles

Stabilization of Excess Charge in Isolated Adenosine 5‘-Triphosphate and Adenosine 5‘-Diphosphate Multiply and Singly Charged Anions

Stabilization of Excess Charge in Isolated Adenosine 5‘-Triphosphate and Adenosine 5‘-Diphosphate Multiply and Singly Charged Anions

First Principles Study on the Solvation and Structure of C₂O₄^2-(H₂O)_n, n = 6−12

First Principles Study on the Solvation and Structure of C₂O₄^2-(H₂O)_n, n = 6−12

On the Stability of IrCl₆^3- and Other Triply Charged Anions: Solvent Stabilization versus Ionic Fragmentation and Electron Detachment for the IrCl₆^3-·(H₂O)_n n = 0−10 Microsolvated Clusters