A Phosphorescent CΛC* Cyclometalated Platinum(II) Dibenzothiophene NHC Complex

被引：57

作者：

Tronnier, Alexander ^{[1
]}

Risler, Anita ^{[2
]}

Langer, Nicolle ^{[2
]}

Wagenblast, Gerhard ^{[2
]}

Muenster, Ingo ^{[2
]}

Strassner, Thomas ^{[1
]}

机构：

[1] Tech Univ Dresden, D-01069 Dresden, Germany

[2] BASF SE, D-67056 Ludwigshafen, Germany

来源：

ORGANOMETALLICS | 2012年 / 31卷 / 21期

关键词：

EFFECTIVE CORE POTENTIALS; MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; CORRELATION-ENERGY; ELECTROPHOSPHORESCENCE; APPROXIMATION; EFFICIENT; EMITTERS; PT(II); GREEN;

D O I：

10.1021/om300740d

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Cyclometalated platinum(II) complexes with beta-diketone ligands have recently attracted increasing interest as phosphorescent emitters for organic light-emitting devices (OLEDs). We present the synthesis of the new cyclometalated Pt(II) N-heterocyclic carbene complex [(NHC)Pt-II(acac)] (acac = acetylacetonate, NHC = 1-(dibenzo[b,d]thiophen-4-yl)-3-methyl-1H-imidazoyl). The complex was fully characterized by advanced spectroscopic methods (2D NMR, Pt NMR), elemental analysis, and solid-state structure determination, which revealed a square planar coordination of the platinum atom. The photoluminescence properties were investigated in amorphous poly (methyl methacrylate) (PMMA) thin films. Quantum chemical density functional theory (DFT) computations on the singlet and triplet ground states have shown admixing of the Pt 5d orbitals with the frontier molecular orbitals (FMOs), explaining the good quantum yield.

引用

页码：7447 / 7452

页数：6

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