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.

Mean-Field Effects on the Phosphorescence of Dinuclear Re(I) Complex Polymorphs / Bardi, B.; Painelli, A.; Panigati, M.; Mercandelli, P.; Terenziani, F.. - In: CRYSTAL GROWTH & DESIGN. - ISSN 1528-7483. - 22:1(2021), pp. 772-778. [10.1021/acs.cgd.1c01278]

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

Bardi B.;Painelli A.;Terenziani F.
2021

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.
Mean-Field Effects on the Phosphorescence of Dinuclear Re(I) Complex Polymorphs / Bardi, B.; Painelli, A.; Panigati, M.; Mercandelli, P.; Terenziani, F.. - In: CRYSTAL GROWTH & DESIGN. - ISSN 1528-7483. - 22:1(2021), pp. 772-778. [10.1021/acs.cgd.1c01278]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2909988
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