In:
Acta Crystallographica Section C Structural Chemistry, International Union of Crystallography (IUCr), Vol. 76, No. 2 ( 2020-02-01), p. 177-185
Kurzfassung:
Luminescent cuprous complexes are an important class of coordination compounds due to their relative abundance, low cost and ability to display excellent luminescence. The heteroleptic cuprous complex solvate rac -(acetonitrile-κ N )(3-aminopyridine-κ N )[2,2′-bis(diphenylphosphanyl)-1,1′-binaphthyl-κ 2 P , P ′]copper(I) hexafluoridophosphate dichloromethane monosolvate, [Cu(C 5 H 6 N 2 )(C 2 H 3 N)(C 44 H 32 P 2 )]PF 6 ·CH 2 Cl 2 , conventionally abbreviated as [Cu(3-PyNH 2 )(CH 3 CN)(BINAP)]PF 6 ·CH 2 Cl 2 , ( I ), where BINAP and 3-PyNH 2 represent 2,2′-bis(diphenylphosphanyl)-1,1′-binaphthyl and 3-aminopyridine, respectively, is described. In this complex solvate, the asymmetric unit consists of a cocrystallized dichloromethane molecule, a hexafluoridophosphate anion and a complete racemic heteroleptic cuprous complex cation in which the cuprous centre, in a tetrahedral CuP 2 N 2 coordination, is coordinated by two P atoms from the BINAP ligand, one N atom from the 3-PyNH 2 ligand and another N atom from a coordinated acetonitrile molecule. The UV–Vis absorption and photoluminescence properties of this heteroleptic cuprous complex have been studied on polycrystalline powder samples, which had been verified by powder X-ray diffraction before recording the spectra. Time-dependent density functional theory (TD-DFT) calculations and a wavefunction analysis reveal that the orange–yellow phosphorescence emission should originate from intra-ligand (BINAP) charge transfer mixed with a little of the metal-to-ligand charge transfer 3 (IL+ML)CT excited state.
Materialart:
Online-Ressource
ISSN:
2053-2296
DOI:
10.1107/S2053229620000601
DOI:
10.1107/S2053229620000601/ov3136sup1.cif
DOI:
10.1107/S2053229620000601/ov3136Isup2.hkl
Sprache:
Unbekannt
Verlag:
International Union of Crystallography (IUCr)
Publikationsdatum:
2020
ZDB Id:
2025703-X
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