Theoretical study on geometrical structure and electronic spectrum properties of two stable conformers of boron hydroxyphenylpyridine excimers

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.