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Mean-Field Effects on the Phosphorescence of Dinuclear Re(I) Complex Polymorphs.

ABSTRACT: A computational study rationalizes the different phosphorescence colors of two highly emitting crystal polymorphs of a dinuclear Re(I) complex, [Re₂(μ-Cl)₂(CO)₆(μ-4,5-(Me₃Si)₂pyridazine)]. The electrostatic interactions between the charge distributions on neighboring molecules inside the crystal are responsible for the different stabilization of the emitting triplet state because of the different molecular packing. These self-consistent effects play a major role in the phosphorescence of crystals made of polar and polarizable molecular units, offering a powerful handle to tune the luminescence wavelength in the solid state through supramolecular engineering.

SUBMITTER: Bardi B

PROVIDER: S-EPMC8765007 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature

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Mean-Field Effects on the Phosphorescence of Dinuclear Re(I) Complex Polymorphs.

Bardi Brunella B Painelli Anna A Panigati Monica M Mercandelli Pierluigi P Terenziani Francesca F

Crystal growth & design 20211217 1

A computational study rationalizes the different phosphorescence colors of two highly emitting crystal polymorphs of a dinuclear Re(I) complex, [Re2(μ-Cl)2(CO)6(μ-4,5-(Me3Si)2pyridazine)]. The electrostatic interactions between the charge distributions on neighboring molecules inside the crystal are responsible for the different stabilization of the emitting triplet state because of the different molecular packing. These self-consistent effe ...[more]

PMID: 35069020

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