Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 113, Issue 37, Pages 9997-10004Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp903390v
Keywords
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Funding
- National Found for Fostering Talents of Basic Science [J0630425]
- National Nature Science Foundation of China [20771056, 20721002]
- National Basic Research Program of China [2007CB925102]
- Center of Analysis and Determining of Nanjing University
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Two donor-acceptor molecules with different pi-electron conjugative units, 1-((10-methyl-10H-phenothiazin-3-yl)ethynyl)anthracene-9,10-dione (AqMp) and 1,1'-(10-methyl-10H-phenothiazine-3.7-diyl)bis(ethyne-2,1-diyl)dianthracene-9,10-dione (Aq(2)Mp), have been synthesized and investigated for their photochemical and electrochemical properties. Density functional theory (DFT) calculations provide insights into their molecular geometry, electronic structures, and properties. These studies satisfactorily explain the electrochemistry of the two compounds and indicate that larger conjugative effect leads to smaller HOMO-LUMO gap (E-g) in Aq(2)MP, Both compounds show ICT and pi -> pi* transitions in the UV-visible range in Solution, and Aq(2)MP has a bathochromic shift and shows higher oscillator strength of the absorption, which has been verified by time-dependent DFT (TDDFT) calculations. The differences between AqMp and Aq(2)MP indicate that the structural and conjugative effects have great influence on the electronic properties of the Molecules.
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