DFT studies on the spectroscopic and excited-state properties of di-nuclear Pt(II) complexes

Shou Cai Zhang; Song Wang; Xin Zhou; Hong Xing Zhang; Chen Shao; Chuan Bi Li

DFT studies on the spectroscopic and excited-state properties of di-nuclear Pt(II) complexes

Shou Cai Zhang
, Song Wang
, Xin Zhou^*
, Hong Xing Zhang
, Chen Shao
, Chuan Bi Li

^*Corresponding author for this work

Jilin Normal University
Jilin University
Northeast Normal University

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

2 Scopus citations

Abstract

The ground and excited states of mono- and di-nuclear terpyridyl Pt(II) complexes [Pt(trpy)CΞCH]⁺ (1) and [Pt(trpy)CΞCH]²⁺ (2) were explored by using the first principle based on a DFT method. The results show that the Pt-Pt bond length is obviously shortened in the excited state relative to that in the ground state and the wavelength of the lowest-energy absorption and emission for the dimer is red-shifted compared with the monomer. The origin of the excitation was attributed to the [d_σ* (d_δ*π^*)] charge transfer transition. In addition, the calculations show that, for the complexes investigated in this work, the optimized geometries by the VWN (Vosko-Wilk-Nusair) functional and spectroscopic energy by the SAOP (statistical average of orbital potentials) functional are in agreement with the experimental values.

Original language	English
Pages (from-to)	841-846
Number of pages	6
Journal	Acta Chimica Sinica
Volume	66
Issue number	8
State	Published - 28 Apr 2008
Externally published	Yes

Keywords

Charge transfer transition
Density functional theory
Di-nuclear luminescent Pt(II) complex
Excited state

Cite this

@article{3684f9d182464b008e73a5ff17977958,

title = "DFT studies on the spectroscopic and excited-state properties of di-nuclear Pt(II) complexes",

abstract = "The ground and excited states of mono- and di-nuclear terpyridyl Pt(II) complexes [Pt(trpy)CΞCH]+ (1) and [Pt(trpy)CΞCH]2+ (2) were explored by using the first principle based on a DFT method. The results show that the Pt-Pt bond length is obviously shortened in the excited state relative to that in the ground state and the wavelength of the lowest-energy absorption and emission for the dimer is red-shifted compared with the monomer. The origin of the excitation was attributed to the [dσ* (dδ*π*)] charge transfer transition. In addition, the calculations show that, for the complexes investigated in this work, the optimized geometries by the VWN (Vosko-Wilk-Nusair) functional and spectroscopic energy by the SAOP (statistical average of orbital potentials) functional are in agreement with the experimental values.",

keywords = "Charge transfer transition, Density functional theory, Di-nuclear luminescent Pt(II) complex, Excited state",

author = "Zhang, \{Shou Cai\} and Song Wang and Xin Zhou and Zhang, \{Hong Xing\} and Chen Shao and Li, \{Chuan Bi\}",

year = "2008",

month = apr,

day = "28",

language = "英语",

volume = "66",

pages = "841--846",

journal = "Acta Chimica Sinica",

issn = "0567-7351",

publisher = "Editorial Office of Acta Chimica Sinica",

number = "8",

}

TY - JOUR

T1 - DFT studies on the spectroscopic and excited-state properties of di-nuclear Pt(II) complexes

AU - Zhang, Shou Cai

AU - Wang, Song

AU - Zhou, Xin

AU - Zhang, Hong Xing

AU - Shao, Chen

AU - Li, Chuan Bi

PY - 2008/4/28

Y1 - 2008/4/28

N2 - The ground and excited states of mono- and di-nuclear terpyridyl Pt(II) complexes [Pt(trpy)CΞCH]+ (1) and [Pt(trpy)CΞCH]2+ (2) were explored by using the first principle based on a DFT method. The results show that the Pt-Pt bond length is obviously shortened in the excited state relative to that in the ground state and the wavelength of the lowest-energy absorption and emission for the dimer is red-shifted compared with the monomer. The origin of the excitation was attributed to the [dσ* (dδ*π*)] charge transfer transition. In addition, the calculations show that, for the complexes investigated in this work, the optimized geometries by the VWN (Vosko-Wilk-Nusair) functional and spectroscopic energy by the SAOP (statistical average of orbital potentials) functional are in agreement with the experimental values.

AB - The ground and excited states of mono- and di-nuclear terpyridyl Pt(II) complexes [Pt(trpy)CΞCH]+ (1) and [Pt(trpy)CΞCH]2+ (2) were explored by using the first principle based on a DFT method. The results show that the Pt-Pt bond length is obviously shortened in the excited state relative to that in the ground state and the wavelength of the lowest-energy absorption and emission for the dimer is red-shifted compared with the monomer. The origin of the excitation was attributed to the [dσ* (dδ*π*)] charge transfer transition. In addition, the calculations show that, for the complexes investigated in this work, the optimized geometries by the VWN (Vosko-Wilk-Nusair) functional and spectroscopic energy by the SAOP (statistical average of orbital potentials) functional are in agreement with the experimental values.

KW - Charge transfer transition

KW - Density functional theory

KW - Di-nuclear luminescent Pt(II) complex

KW - Excited state

UR - https://www.scopus.com/pages/publications/78650535589

M3 - 文章

AN - SCOPUS:78650535589

SN - 0567-7351

VL - 66

SP - 841

EP - 846

JO - Acta Chimica Sinica

JF - Acta Chimica Sinica

IS - 8

ER -

DFT studies on the spectroscopic and excited-state properties of di-nuclear Pt(II) complexes

Abstract

Keywords

Other files and links

Fingerprint

Cite this