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 / B. Bardi, A. Painelli, M. Panigati, P. Mercandelli, F. Terenziani. - In: CRYSTAL GROWTH & DESIGN. - ISSN 1528-7483. - 22:1(2022 Jan 05), pp. 772-778. [10.1021/acs.cgd.1c01278]
Mean-field effects on the phosphorescence of dinuclear Re(I) complex polymorphs
M. Panigati;P. MercandelliPenultimo
;
2022
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.File | Dimensione | Formato | |
---|---|---|---|
CrystGrowthDes 2022 22 772.pdf
accesso aperto
Descrizione: Publisher's version
Tipologia:
Publisher's version/PDF
Dimensione
1.72 MB
Formato
Adobe PDF
|
1.72 MB | Adobe PDF | Visualizza/Apri |
CrystGrowthDes 2022 22 772 SI.pdf
accesso aperto
Descrizione: Supporting information
Tipologia:
Altro
Dimensione
944.67 kB
Formato
Adobe PDF
|
944.67 kB | Adobe PDF | Visualizza/Apri |
CrystGrowthDes 2022 22 772 AM.pdf
accesso aperto
Descrizione: Accepted manuscript
Tipologia:
Post-print, accepted manuscript ecc. (versione accettata dall'editore)
Dimensione
538.94 kB
Formato
Adobe PDF
|
538.94 kB | Adobe PDF | Visualizza/Apri |
Pubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.