Department of Chemistry
Theoretical study on photophysical properties of angular-shaped mercury(II) bis(acetylide) complexes as light-emitting Materials
An in-depth investigation on the optical and electronic properties of a series of mercury-containing and metal-free arylacetylenes with bridged heteroatoms was provided here. The geometric and electronic structures of the complexes in the ground state are studied with density functional theory and Hartree-Fock, whereas the lowest singlet and triplet excited states are optimized by singles configuration interaction (CIS) methods. At the time-dependent density functional theory (TD-DFT) level, molecular absorptions and emission properties were calculated on the basis of optimized ground- and excited-state geometries, respectively. The calculated lowest-lying absorptions of the investigated complexes are attributed to ligand-to-ligand charge transfer (LLCT), intraligand (IL) and ligand-to-metal charge transfer (LMCT). The results show that the optoelectronic properties for the complexes are affected by the transition-metal atom, various bridge heteroatoms and different end-group substituents. Moreover, the calculated data reveal that the studied molecules have improved charge-transfer rate, especially for designed molecules. © 2009 Elsevier B.V. All rights reserved.
LMCT, Mercury-containing arylacetylenes, Optoelectronic properties, TD-DFT
Source Publication Title
Ran, Xue-Qin, Ji-Kang Feng, Wai-Yeung Wong, Ai-Min Ren, Suk-Yue Poon, and Chia-Chung Sun. "Theoretical study on photophysical properties of angular-shaped mercury(II) bis(acetylide) complexes as light-emitting Materials." Chemical Physics 368.2-1 (2010): 66-75.