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The new arsine ruthenium(III) complex with pyrazole ligand

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Abstract

The [RuCl3(AsPh3)(C3H4N2)2] complex has been prepared and studied by IR, UV–VIS spectroscopy and X-ray crystallography. The complex was prepared in direct reaction of RuCl3·H2O with triphenylarsine and pyrazole in methanol. The electronic structure and UV–Vis spectrum of the obtained compound has been calculated using the TDDFT method.

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Notes

  1. Each natural bond orbital (NBO) σAB can be written in terms of two directed valence hybrids (HHOs) h A i h B on atoms A and B: \( \sigma_{\text{AB}} = {c}_{\text{A}} h_{\rm A} + {c}_{\text{B}} h_{\rm B}, \) where c A i c B are polarisation coefficients. Each valence bonding NBO must in turn be paired with a corresponding valence anti-bonding NBO:

    \( \sigma*_{\text{AB}} = {c}_{\text{B}} {h}_{\text{A}}-{c}_{\text{A}} {h}_{\text{B}} \) to complete the span of the valence space. The Lewis-type (donor) NBOs are thereby complemented by the non-Lewis-type (acceptor) NBOs that are formally empty in an idealized Lewis picture. The interactions between ‘filled’ Lewis-type NBOs and ‘empty’ non-Lewis NBOs lead to loss of occupancy from the localised NBOs of the idealized Lewis structure into the empty non-Lewis orbitals, and they are referred to as 'delocalization' corrections to the zeroth-order natural Lewis structure. The stabilisation energy ∆Eij (kcal/mol) associated with delocalization is estimated by the second-order perturbative as: \( \Updelta {E}_{ij}= {q}_{i} \left({F}\left({i, j}\right)^{2}\right)/(\varepsilon_{j} - \varepsilon_{i}), \) where q i is the donor orbital occupancy, ε i , ε j are diagonal elements (orbital energies) and F(i,j) is the off-diagonal NBO Fock or Kohn–Sham matrix element.

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Authors and Affiliations

  1. Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006, Katowice, Poland

    J. G. Małecki

  2. Department of X-Ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Łódź University of Technology, 116 Żeromski St., 90-924, Lodz, Poland

    R. Kruszynski

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  1. J. G. Małecki
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  2. R. Kruszynski
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Correspondence to J. G. Małecki.

Appendix: supplementary data

Appendix: supplementary data

CCDC 675490 contain the supplementary crystallographic data for [RuCl3(AsPh3)(C3H4N2)2]·0.5CH3OH complex. These data can be obtained free of charge via http://www.ccdc.cam.ac.uk/conts/retrieving.html, or from the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; fax: (+44) 1223-336-033; or e-mail: deposit@ccdc.cam.ac.uk.

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Małecki, J.G., Kruszynski, R. The new arsine ruthenium(III) complex with pyrazole ligand. Struct Chem 21, 637–641 (2010). https://doi.org/10.1007/s11224-010-9593-y

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