A convenient source of hexaaquacobalt(III)

Wangila, Grant W.; Jordan, R. B.

doi:10.1016/s0020-1693(02)01236-7

Cited by 13 publications

(10 citation statements)

References 25 publications

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“…The blue colour, respectively the violet colour of an aqueous solution, suggest an oxidation state of cobalt(II), as cobalt(III) would be expected to form green aqua-complexes. 37 This is in agreement with the known oxidising effect of cobalt(III) in the presence of chloride by the formation of chlorine, 2 but the 1 H NMR spectrum also suggests the decomposition of the IL. Therefore, the nature of the reductant of V 2 O 5 and Co 3 O 4 is uncertain, yet.…”

Section: The Role Of Chloride For the Dissolution Of Metal Oxidessupporting

confidence: 86%

Dissolution of metal oxides in task-specific ionic liquid

Richter

Ruck

2019

RSC Adv.

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Section: The Role Of Chloride For the Dissolution Of Metal Oxidessupporting

confidence: 86%

Dissolution of metal oxides in task-specific ionic liquid

Richter

Ruck

2019

RSC Adv.

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“…Jørgensen only reports two singlet transitions at 2.05 and 3.10 eV, 50 but more recently Wangila and Jordan also identified the spin−forbidden transition 1 A 1g → 3 T 2g at 1.56 eV. 74 Our computations (Table 13) allow reproduction of all three experimentally resolved transitions with moderate accuracy (see below) and confirm that the 1 A 1g → 3 T 1g transition occurs at too low energy to be observed. Relatively significant discrepancies with the experimental data (up to 0.56 eV for CASPT2 and 0.25 eV for NEVPT2) and between the two PT2 methods are observed here.…”

Section: Journal Of Chemical Theory and Computationsupporting

confidence: 65%

“…The experimental data are taken from the Jørgensen's book 50 and original experimental works, 71−73 including also the recent ones. 51,74 Note that the experimental data of M III aqua complexes were obtained in strongly acidic solution to prevent their hydrolysis.…”

Section: Resultsmentioning

confidence: 99%

Spin States and Other Ligand–Field States of Aqua Complexes Revisited with Multireference ab Initio Calculations Including Solvation Effects

Radoń

Drabik

2018

J. Chem. Theory Comput.

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High-level multireference (CASPT2, NEVPT2) calculations are reported for transition metal aqua complexes with electronic configurations from (3d) to (3d). We focus on the experimentally evidenced excitation energies to their various ligand-field states, including different spin states. By employing models accounting for both explicit and implicit solvation, we find that solvation effect may contribute up to 0.5 eV to the excitation energies depending on the charge of ion and character of the electronic transition. We further demonstrate that with an adequate choice of the active space and the energetics extrapolated to the complete basis set limit, the presently computed excitation energies are in a good agreement with the experimental data. This allows us to conclusively resolve significant discrepancies reported in earlier theory works [e.g., J. Phys. Chem. C 2014 , 118 , 29196 - 29208 ]. For the benchmark set of 19 spin-forbidden and 24 spin-allowed transitions (for which experimental data are unambiguous), we find the mean absolute error of 0.15 or 0.13 eV and the maximum error of 0.56 or 0.42 eV for CASPT2 or NEVPT2 calculations, respectively. For the particularly challenging sextet-quartet gap for [Fe(HO)], we support our interpretation by additional calculations with multireference configuration interaction (MRCI) and coupled cluster theory up to the CCSDT(Q) level. By underlining a rather subtle interplay between the solvation and correlation effects, the findings of this Article are relevant not only for modeling and interpretation of optical spectra of transition metal complexes but also in further benchmarking of theoretical methods for the challenging problem of spin-state energetics.

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“…The synthesis of hexaamminecobalt(III) salts has attracted a lot of attention because of their interesting structural chemistry [1][2][3][4][5][6][7]. Due to intrigue in the complex salts obtained by reacting hexaamminecobalt(III) chloride with various metal salts [8], we envisaged that octahedral hexaamminecobalt(III) complex ion should provide two triangular triammine faces with nine N-H bonds each that can act as potential hydrogen bond donors.…”

mentioning

confidence: 99%