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Acta Phys. -Chim. Sin.  2010, Vol. 26 Issue (04): 1051-1058    DOI: 10.3866/PKU.WHXB20100420
QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY     
Electronic Structures and Spectroscopic Properties of Group-14 Metalloles MPh6 (M=Si, Ge, Sn)
DENG Chun-Mei, NIU Ying-Li, PENG Qian, SHUAI Zhi-Gang
Key Laboratory of Organic Solids, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China; Department of Chemistry, Tsinghua University, Beijing 100084, P. R. China
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Abstract  

Group-14 metalloles possess interesting optical properties and are promising molecules for light-emitting materials. We present a theoretical study of the electronic structures and the optical spectra from silole to stannole to gain insight into their optical properties. The optimized equilibrium geometries and the electronic and vibrational structures for the ground state (S0) and the first singlet excited state (S1) were calculated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), respectively. The optical absorption and emission spectra were calculated using the thermal vibration correlation function formalism. The lineshapes of the calculated optical absorption and emission spectra, especially the full width at half maximum for all the compounds at room temperature, were found to be in good agreement with the available experimental data. Low-frequency modes that are assigned to the rotation motion of free aromatic rings and the high-frequency modes related to the stretching vibration of carbon-carbon bonds contribute greatly to the optical features such as the bandwidth of the optical line-shapes.



Key wordsDensity functional theory      Group-14 metalloles      Vibration correlation function      Optical absorption      Light emission     
Received: 16 December 2009      Published: 25 February 2010
MSC2000:  O641  
Corresponding Authors: PENG Qian, SHUAI Zhi-Gang     E-mail: qpeng@iccas.ac.cn; zgshuai@tsinghua.edu.cn
Cite this article:

DENG Chun-Mei, NIU Ying-Li, PENG Qian, SHUAI Zhi-Gang. Electronic Structures and Spectroscopic Properties of Group-14 Metalloles MPh6 (M=Si, Ge, Sn). Acta Phys. -Chim. Sin., 2010, 26(04): 1051-1058.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB20100420     OR     http://www.whxb.pku.edu.cn/Y2010/V26/I04/1051

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