Theoretical Studies on the Spectroscopic Properties of N,N'-Bis(salicylidene)-1,2-ethylenediaminePt(Ⅱ) Complexes

Chem. J. Chinese Universities

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Theoretical Studies on the Spectroscopic Properties of N,N'-Bis(salicylidene)-1,2-ethylenediaminePt(Ⅱ) Complexes

ZHOU Xin¹, MENG Xuan-Yu¹, LI Ming-Xia², PAN Qing-Jiang², ZHANG Hong-Xing¹*

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. School of Chemistry and Material Science, Heilongjiang University, Haerbin 150080, China

Received:2007-02-09 Revised:1900-01-01 Online:2008-06-10 Published:2008-06-10
Contact: ZHANG Hong-Xing

Abstract

Abstract: The electronic structures and spectroscopic properties of N,N'-bis(salicylidene)-1,2-ethylene-diamine(H2salen)Pt(Ⅱ) complexes were calculated with the DFT/Lanl2dz method owing to its potential application on the OLEDs. The calculation results were comparable with the experimental ones and can be used to predict some experimental phenomena. The calculation reveals that both the lowest-energy absorption and triplet phosphorescence arise from the mixed transitions of [L(Phenoxide lone pair)→π*(imine)](LLCT) and [Pt(5d)→π*(Schiff base)](MLCT). Furthermore, our calculations determined the triplet-excited geometrical structure for the complex, providing a straightforward view for experiment. No obvious solvatochromic effect was observed in the absorption and emission spectra in our calculation, indicating that the spectra wave-lengths are independent of the solvent polarity.

Key words: Luminescent Pt(Ⅱ) complex, Charge transfer, Excited state, Ab initio calculations, Density functional theory(DTT)

CLC Number:

O641

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ZHOU Xin¹, MENG Xuan-Yu¹, LI Ming-Xia², PAN Qing-Jiang², ZHANG Hong-Xing¹*. Theoretical Studies on the Spectroscopic Properties of N,N'-Bis(salicylidene)-1,2-ethylenediaminePt(Ⅱ) Complexes[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Studies on the Spectroscopic Properties of N,N'-Bis(salicylidene)-1,2-ethylenediaminePt(Ⅱ) Complexes

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