Institution: | aState Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China bBeijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, People's Republic of China |
Abstract: | The ground-state structure and electronic properties of a newly synthesized red fluorescent material, 2-3-(2-{4-(2-hydroxy-ethyl)-methyl-amino]-phenyl}-vinyl)-5, 5-dimethyl-cyclohex-2-enylidene]-malononitrile (A31), are investigated using a hybrid density-functional theory (DFT) approach, B3LYP, and the 6-31G* basis set. We have obtained four geometrical isomers. The theoretical infrared (IR) spectrum calculated by B3LYP/6-31G* level of theory is in very good agreement with our experimental measurement. The cation and anion are optimized to clarify the effects of the hole and electron injections and the energies needed by injections are estimated. |