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| Content Provider | IEEE Xplore Digital Library |
|---|---|
| Author | Chidthong, R. Maitarat, P. Hannongbua, S. |
| Copyright Year | 2010 |
| Description | Author affiliation: Department of Chemistry, Faculty of Science, Kasetsart University, Jatuchak, Bangkok, Thailand 10900 (Maitarat, P.; Hannongbua, S.) || Department of Chemistry, Faculty of Science and Technology, Nakhon Pathom Rajabhat University, Thailand 73000 (Chidthong, R.) |
| Abstract | The structural and electronic properties of Fluorene-Pyrrole copolymer (FPyr)n n=1−4 were theoretically investigated. Geometry optimizations of this oligomer were calculated at the B3LYP/SVP and TD-B3LYP/SVP for the ground state and the first lowest excited state, respectively. The obtained results found that (FPyr)n is non-planar structure in its ground state whereas completely planarity in the S1 state. The lowest excitation energy of this oligomer carried out at the TD-B3LYP/SVP and TDB3LYP/ SVP+ are 2.25 and 2.23 eV, respectively. The S1 ← S0 electronic transition is characterized as the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) transition which dominated in terms of oscillator strength. The fluorescence energy of (FPyr)n calculated by TD-B3LYP/ SVP and TD-B3LYP/SVP+ are 1.87 and 1.85 eV, respectively and the predicted radiative lifetimes are 0.86 and 0.89 ns, respective. These structural and electronic properties can be useful in designing of novel conducting polymer materials. |
| Starting Page | 600 |
| Ending Page | 601 |
| File Size | 97040 |
| Page Count | 2 |
| File Format | |
| ISBN | 9781424435432 |
| DOI | 10.1109/INEC.2010.5424758 |
| Language | English |
| Publisher | Institute of Electrical and Electronics Engineers, Inc. (IEEE) |
| Publisher Date | 2010-01-03 |
| Publisher Place | China |
| Access Restriction | Subscribed |
| Rights Holder | Institute of Electrical and Electronics Engineers, Inc. (IEEE) |
| Subject Keyword | Geometry Chemistry Stationary state Fluorescence Density functional theory Polymers Bonding Conducting materials Oscillators Chemical technology |
| Content Type | Text |
| Resource Type | Article |
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