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Abstract <p>Molecular and crystal structures of four <i>meso</i>-aryl-substituted porphyrinates of palladium(II), namely [5,15-bis(4-tolyl)porphyrinato]palladium(II) (<b>Pd2a</b>), {5,15-bis[4-(methoxycarbonyl)phenyl] porphyrinato} palladium(II) (<b>Pd2b</b>), [5,10,15,20-tetrakis(4-tolyl)porphyrinato]palladium(II) (<b>Pd4a</b>), {5,10,15,20-tetrakis[<i>4</i>-(methoxycarbonyl)phenyl]porphyrinato}palladium(II) (<b>Pd4b</b>), are determined by single crystal X-ray diffraction (XRD). The crystal packing is found to be governed by the presence of non-covalent interactions: hydrogen bonds, C⋯H/C⋯C contacts, and π–π stacking. Their contributions depend on the type and number of aryl <i>meso</i>-substituents. According to the single crystal XRD data, in the series from tetra- to disubstituted palladium(II) complexes, the role of π–π stacking enhances, which results in the formation of supramolecular head-to-tail porphyrin chains. The luminescent properties of the obtained compounds are studied. It is shown that owing to the crystal packing highly ordered by hydrogen bonds and π–π stacking, all target compounds are capable of emission in the solid state, with complete aggregation-caused quenching not being observed.</p>

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Structural Features and the Aggregation Behavior of meso-Aryl-Substituted Palladium(II) Porphyrinates

  • 期刊论文

  • 发表日期：

    2026年7月30日

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  • M. V. Volostnykh,
  • M. S. Grigoriev,
  • A. A. Sinelshchikova,
  • A. A. Titov,
  • Yu. G. Gorbunova

摘要

Abstract

Molecular and crystal structures of four meso-aryl-substituted porphyrinates of palladium(II), namely [5,15-bis(4-tolyl)porphyrinato]palladium(II) (Pd2a), {5,15-bis[4-(methoxycarbonyl)phenyl] porphyrinato} palladium(II) (Pd2b), [5,10,15,20-tetrakis(4-tolyl)porphyrinato]palladium(II) (Pd4a), {5,10,15,20-tetrakis[4-(methoxycarbonyl)phenyl]porphyrinato}palladium(II) (Pd4b), are determined by single crystal X-ray diffraction (XRD). The crystal packing is found to be governed by the presence of non-covalent interactions: hydrogen bonds, C⋯H/C⋯C contacts, and π–π stacking. Their contributions depend on the type and number of aryl meso-substituents. According to the single crystal XRD data, in the series from tetra- to disubstituted palladium(II) complexes, the role of π–π stacking enhances, which results in the formation of supramolecular head-to-tail porphyrin chains. The luminescent properties of the obtained compounds are studied. It is shown that owing to the crystal packing highly ordered by hydrogen bonds and π–π stacking, all target compounds are capable of emission in the solid state, with complete aggregation-caused quenching not being observed.