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Coordination chemistry and bonding analysis of tetranuclear transition metal pyrene sandwich complexes

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Abstract

Geometry optimizations have been performed on the M4(Pyr)2 (M = Ti-Ni, Pd and Pt, Pyr = C16H10) complexes by means of DFT method using BP86 and mPW1PW91 functionals combined to the TZP basis set. The M4 moiety encapsulated between two pyrene ligands tends to establish M-L bonding with various hapticies from η2 to η6. In accordance with the coordination modes, the pyrene behaves as neutral, dianionic, or tetraanionic ligand. For the Ti, V, and Fe, the low-spin (S = 0) and the high-spin (S = 1) structures are isoenergetic, while the Cr, Mn, and Co structures prefer the high-spin states. The Ni, Pd, and Pt structures are more favorable in low-spin state. The zigzag metallic chain is predicted to be more stable than that of the two-dimensional sheet for the Pd complexes. The spin state changes of the studied complexes in their ground states could be characterized in some cases by different molecular structure modifications (structural isomerisation, where structural modifications accompany the spin state modification like as bonds and angles), electronic configurations (low-spin or high-spin), or oxidation states with respect to the metal charges, in agreement with the metal nature. The optimized structures obtained by both BP86 and mPW1PW91 methods are consistent to each other, where the energetic parameters follow similar tendencies regarding the stability order between isomers.

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Authors and Affiliations

  1. Laboratoire de Chimie appliquée et Technologie des Matériaux, Université Larbi Ben M’Hidi-Oum El Bouaghi, 04000, Oum El Bouaghi, Algeria

    Soumia Fadli & Bachir Zouchoune

  2. Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, Université de Constantine (Mentouri), 25000, Constantine, Algeria

    Bachir Zouchoune

Authors
  1. Soumia Fadli
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Correspondence to Bachir Zouchoune.

Electronic supplementary material

ESM 1

Bond distances (Å), bond angles (°), and the total bonding energies (eV) for the optimized geometries of the computed compounds in their different spin states and various symmetries are given in Tables S1–S6. BP86-optimized structures are given in Figs. S1–S3, values and plots of spin densities are given in Schemes S1–S3, and MO diagram of Pd4(Pyr)2 is given in Scheme S4. (DOCX 2595 kb)

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Fadli, S., Zouchoune, B. Coordination chemistry and bonding analysis of tetranuclear transition metal pyrene sandwich complexes. Struct Chem 28, 985–997 (2017). https://doi.org/10.1007/s11224-016-0905-8

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