A density functional study of the dimerization mechanisms of molybdenum(vi) in aqueous solution

Literature Information

Publication Date 2004-03-31
DOI 10.1039/B316760G
Impact Factor 3.676
Authors

Sabri Messaoudi, Eric Furet, Régis Gautier, Eric Le Fur, Jean-Yves Pivan


View Original

Abstract

The dimerization of MoO2(OH)(H2O)3+ to form Mo2O5(H2O)62+ has been studied by means of density functional calculations at the B3LYP/CEP-31G* level of theory, both in the gas-phase and in the solvent using a polarizable continuum model. Dissociative and concerted mechanisms were investigated, while it appeared that the associative pathway could be ruled out due the intrinsic instability of the ML6–O–ML5 intermediate that must be present in such process. From the two different monomer models used to study the dimerization reaction paths, the most stable reactant and product were obtained with two ML6 units in which the three H2O ligands describe a face of each octahedron. In this case, the dissociative path is preferred with respect to the concerted mechanism, both in vacuo and in solution. It was shown that solvent effects must be taken into account in order to obtain a product that is more stable than two non-interacting monomers, in agreement with experimental data. The reaction energy for the preferred mechanism in solution was computed to be within 1.5 kcal mol−1 of the experimental value.

Related Literature

Preventing iron(ii) precipitation in aqueous systems using polyacrylic acid: some molecular insights

Pierre-Arnaud Artola, Bernard Rousseau, Carine Clavaguéra, Marion Roy, Dominique You, Gabriel Plancque

2018-06-06 Paper

DOI: 10.1039/C7CP02743E

Structural transformations of carbon and boron nitride nanoscrolls at high impact collisions

C. F. Woellner, L. D. Machado, P. A. S. Autreto, D. S. Galvao

2018-01-16 Paper

DOI: 10.1039/C7CP07402F

Zn-Porphyrin propped with hydantoin anchor: synthesis, photophysics and electron injection/recombination dynamics

Poomani Ram Kumar, Ebrahim M. Mothi, Mohan Ramesh, Arunkumar Kathiravan

2018-01-18 Paper

DOI: 10.1039/C7CP07326G

Cyclic trimers of phosphinic acids in polar aprotic solvent: symmetry, chirality and H/D isotope effects on NMR chemical shifts

V. V. Mulloyarova, M. A. Kostin, G. S. Denisov, I. G. Shenderovich, P. M. Tolstoy

2018-01-23 Paper

DOI: 10.1039/C7CP08130H

Benchmarking triplet–triplet annihilation photon upconversion schemes

Anders S. Gertsen, Mads Koerstz, Kurt V. Mikkelsen

2018-04-06 Paper

DOI: 10.1039/C8CP00588E

Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(ii) in water

Francesco Stellato, Matteo Calandra, Francesco D'Acapito, Emiliano De Santis

2018-09-12 Paper

DOI: 10.1039/C8CP04355H

Understanding interface (odd–even) effects in charge tunneling using a polished EGaIn electrode

Jiahao Chen, Thomas J. Giroux, Yen Nguyen, Atte A. Kadoma, Boyce S. Chang, Brett VanVeller, Martin M. Thuo

2018-01-12 Paper

DOI: 10.1039/C7CP07531F

Carbon-contacted single molecule electrical junctions

Cezhou Zhao, Chun Zhao, Weitao Su, Yannick J. Dappe, Richard J. Nichols

2018-06-21 Paper

DOI: 10.1039/C8CP02877J

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.