| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9590562 | Journal of Molecular Structure: THEOCHEM | 2005 | 4 Pages |
Abstract
Geometrical structures of boron hydroxyphenylpyridine (dppyBF) excimers have been optimized at the B3LYP/6-31G* levels of theory. Two stable excimer conformers, crossed and parallel-displaced configuration, were obtained with similar energies. Electronic spectrum properties of two conformers were studied by TD-DFT methods. It is shown that both excimer present red-shifted emission peaks relative to that of monomer (dppy)BF, which mainly originate from the lowest unoccupied molecular orbital (LUMO) of excited (dppy)BF* segment to the highest occupied molecular orbital (HOMO) of ground (dppy)BF segment in excimer.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yi Liao, Zhong-Min Su, Yu-He Kan, Dong-Xia Zhu, Yue Wang, Jia-Cong Shen,