| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394636 | Computational and Theoretical Chemistry | 2012 | 9 Pages |
Abstract
⺠We study vibrational properties of polythiophenes up to 12mer by DFT calculations. ⺠The analysis includes odd-sized oligomers, treated only sporadically so far. ⺠The agreement with the experiments is improved as compared to other publications. ⺠The B3LYP functional reproduces better the low-frequency out-of-plane vibrations. ⺠The PBE functional reproduces better the high-frequency in-plane vibrations.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sergiu C. Pop, Titus A. Beu,