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Computational study of luminescent multidentate Pt(II), Pd(II), Au(I), Au(III) complexes

whang2 - Posted on 26 June 2012

Project Description: 

Concerning the rising popularity of luminescent multidentate Pt(II), Pd(II), Au(I), Au(III) complexes, the computational study of the prototype of these complexes based on the DFT on ground state and TD-DFT on excited state can provide an indepth comparison between the theoretical and experimental observations. Also, the calculations and visulizations of the molecular orbitals (MOs) as well as the HOMO-LUMO energy can provide valuable predictions on certain interesting functional groups such as thiolate with variable alkyl chain length on the mononuclear / binuclear / polynuclear Au(I) or Pt(II) comlpexes. In current study, we mainly focus on the DFT and TD-DFT calculations on the ground-state and excited-state of Pt(II), Pd(II), Au(I), Au(III) complexes which are constructed by complicated frameworks. Therefore, the calculation time, numbers of processors, and memory use, etc. will be more demanding.

Researcher name: 
Ang Wai Hung
Researcher position: 
Graduate student
Researcher email: 
whang2@hku.hk
Research Project Details
Project Duration: 
07/2012 to 09/2016
Project Significance: 
The computational study of the prototype of these complexes based on the DFT on ground state and TD-DFT on excited state can provide an indepth comparison between the theoretical and experimental observations. Also, the calculations and visulizations of the molecular orbitals (MOs) as well as the HOMO-LUMO energy can provide valuable predictions on certain interesting functional groups such as thiolate with variable alkyl chain length on the mononuclear / binuclear / polynuclear Au(I) or Pt(II) comlpexes such as the nature of energy transition pathways.
Remarks: 
The longer allowance on the calculation time without special request would be help, such as gaussian-72 hours, since most of the calculations require long calculation times as least 24 hours and, in most cases, more than 48 hours.