Theoretical studies of the spectroscopic properties of (L)Pt[(1,2-η2)-Ph-(CC)n-Ph] (L = dppp or (PPh3)2, n=1 or 2)

被引：3

作者：

Yang, Bao-Zhu ^{[1
]}

Zhou, Xin ^{[1
]}

Liu, Tao ^{[1
]}

Zhao, Guang-Jin ^{[1
]}

Zhang, Hong-Xing ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

INORGANICA CHIMICA ACTA | 2009年 / 362卷 / 04期

关键词：

Ab initio calculations; DFT calculations; Platinum(0)-alkyne complexes; Luminescence; Excited-states; CYCLOMETALATED IRIDIUM COMPLEXES; EFFECTIVE CORE POTENTIALS; DENSITY-FUNCTIONAL THEORY; MOLECULAR CALCULATIONS; EXCITATION-ENERGIES; MONONUCLEAR;

D O I：

10.1016/j.ica.2008.06.003

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Electronic structures and spectroscopic properties of (L)Pt[(1,2-eta(2))-Ph-(C C)(n)-Ph] (n = 1, L = (PPh3)(2) (1), n = 1, L = dppp (2), and n = 2, L = (PPh3)(2) (3)) are studied by the ab initio and DFT methods, respectively. The ground-and excited-state structures are optimized by the B3LYP and CIS methods, respectively. The calculated bond lengths and bond angles in the ground-state agree well with the corresponding experimental values and the structures in the ground and excited-states have only slightly change. At the TD-DFT level with the PCM model, the absorption and emission spectra in solution are obtained. The lowest-energy absorptions of 1-3 are attributed to the mixing MLCT/ILCT transitions and phosphorescent emissions are attributed to coming from the combination of (MLCT)-M-3/(ILCT)-I-3 transitions. Furthermore, the lowest-energy absorptions and emissions of 1-3 are red-shifted in the order 1 < 2 < 3. It is shown that with the increase of the pi-conjugated effect of alkyne or electron-donating ability of the phosphane atom, lowest-energy emission energy for 1-3 is correspondingly decreased. (C) 2008 Elsevier B. V. All rights reserved.

引用

页码：1209 / 1214

页数：6

共 25 条

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