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- Title
Theoretical studies on the electronic structures and spectroscopic properties of a series of novel N&bond;C&bond;N-coordinating Pt(II) complexes.
- Authors
Yang, Bao‐Zhu; Zhou, Xin; Liu, Tao; Bai, Fu‐Quan; Zhang, Hong‐Xing
- Abstract
The electronic structures and spectroscopic properties of the three tridentate cyclometalated Platinum(II) complexes PtL1Cl [L1 = 1,3-di(2-pyridyl)-5-methyl-benzene] (1), PtL2Cl [L2 = 1-(2-pyridyl)-3-(1-pyrazolyl)-5-methyl-benzene] (2), and PtL3Cl [L3 = 1,3-bis(1-pyrazolyl)-5-methyl-benzene] (3) were calculated to explore their spectroscopic nature. The geometry structures of 1–3 in the ground and excited states were optimized under the density functional theory (DFT) and the single-excitation configuration interaction (CIS) level, respectively. The absorption and emission spectra in CH2Cl2 solution were calculated by the time-dependent density-functional theory (TD-DFT) with the polarized continuum model solvent model. As revealed from the calculations, the LUMO of 1 and 2 are localized on phenyl and pyridyl, but that of 3 has 50.3% π*(pyrazolyl) and 47.8% π*(phenyl). The energy gap of the d-d state was much greater than that of the CT transitions. With the replacement of pyridyl by pyrazolyl, the electron-donating ability of N atom decreases, whereas the LUMO energy level increases. The lowest-energy absorptions and emissions are blue-shifted in the order 1 > 2 > 3, which are assigned as the ILCT/MLCT/LLCT and 3ILCT/3MLCT/3LLCT characters, respectively. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
- Subjects
ELECTRONIC structure; ENERGY-band theory of solids; SPECTROSCOPIC imaging; PLATINUM; BENZENE
- Publication
International Journal of Quantum Chemistry, 2010, Vol 110, Issue 9, p1605
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.22313