Theoretical study on photophysical properties of angular-shaped mercury(II) bis(acetylide) complexes as light-emitting materials

Xue Qin Ran, Ji Kang Feng, Wai Yeung Wong, Ai Min Ren, Suk Yue Poon, Chia Chung Sun

Research output: Journal article publicationJournal articleAcademic researchpeer-review

6 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)66-75
Number of pages10
JournalChemical Physics
Issue number1-2
Publication statusPublished - 18 Feb 2010
Externally publishedYes


  • LMCT
  • Mercury-containing arylacetylenes
  • Optoelectronic properties
  • TD-DFT

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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