Theoretical studies on the spectroscopic properties of N, N'-bis (salicylidene)-1, 2-ethylenediamine Pt (II) complexes

Xin Zhou; Xuan Yu Meng; Ming Xia Li; Qing Jiang Pan; Hong Xing Zhang

Theoretical studies on the spectroscopic properties of N, N'-bis (salicylidene)-1, 2-ethylenediamine Pt (II) complexes

Xin Zhou^*
, Xuan Yu Meng
, Ming Xia Li
, Qing Jiang Pan
, Hong Xing Zhang

^*Corresponding author for this work

Jilin University
Heilongjiang University

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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.

Original language	English
Pages (from-to)	1239-1242
Number of pages	4
Journal	Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities
Volume	29
Issue number	6
State	Published - Jun 2008
Externally published	Yes

Keywords

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

Cite this

@article{a2339c1bd7ac440f81afcdcbd342403c,

title = "Theoretical studies on the spectroscopic properties of N, N'-bis (salicylidene)-1, 2-ethylenediamine Pt (II) complexes",

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.",

keywords = "Ab initio calculations, Charge transfer, Density functional theory (DTT), Excited state, Luminescent Pt (II) complex",

author = "Xin Zhou and Meng, \{Xuan Yu\} and Li, \{Ming Xia\} and Pan, \{Qing Jiang\} and Zhang, \{Hong Xing\}",

year = "2008",

month = jun,

language = "英语",

volume = "29",

pages = "1239--1242",

journal = "Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "6",

}

TY - JOUR

T1 - Theoretical studies on the spectroscopic properties of N, N'-bis (salicylidene)-1, 2-ethylenediamine Pt (II) complexes

AU - Zhou, Xin

AU - Meng, Xuan Yu

AU - Li, Ming Xia

AU - Pan, Qing Jiang

AU - Zhang, Hong Xing

PY - 2008/6

Y1 - 2008/6

N2 - 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.

AB - 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.

KW - Ab initio calculations

KW - Charge transfer

KW - Density functional theory (DTT)

KW - Excited state

KW - Luminescent Pt (II) complex

UR - https://www.scopus.com/pages/publications/50049091277

M3 - 文章

AN - SCOPUS:50049091277

SN - 0251-0790

VL - 29

SP - 1239

EP - 1242

JO - Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities

JF - Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities

IS - 6

ER -

Theoretical studies on the spectroscopic properties of N, N'-bis (salicylidene)-1, 2-ethylenediamine Pt (II) complexes

Abstract

Keywords

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