| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9590671 | Journal of Molecular Structure: THEOCHEM | 2005 | 8 Pages |
Abstract
Conformational and optical properties of bifuran (BFU) and terfuran (TFU) in their ground states (S0) and the first singlet excited states (S1) were investigated by using configuration interaction/singles (CIS), TD-B3LYP and ZINDO approaches. The results show BFU and TFU have both planar and distorted stable conformers in their S0 states, whereas have planar structure in the S1 states; BFU and TFU have high inter-ring torsional flexibilities in both the ground-states and the S1 states; the cis-conformers show different optical properties compared to the trans-conformers. These results should be helpful in further research on oligofurans as molecular electronics.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Fengyi Liu, Ping Zuo, Lingpeng Meng, Shijun Zheng,