Accesses to electronic structures and the excited states of blue luminescent copper(I) complexes containing N-heterocyclic carbene ligands: a DFT/TDDFT exploitation

作者：Li, Qiang; Zhao, Feng^*; Xu, Shengxian; Xia, Hongying; Wang, Jinglan; Wang, Yibo

来源：Journal of Molecular Modeling, 2014, 20(9): 2416.

DOI：10.1007/s00894-014-2416-0

• Blue light
• Copper (I) complex
• Density functional theory
• N-heterocyclic carbene

The ground electronic states and photophysical properties of three designed Cu(I) complexes [Cu(ImNHC)(POP)(+) (1), [Cu(methyl-ImN HC)(POP)](+) (2), and [Cu(BenzlmNHC)(POP)](+) (3); where [1mNHC=3-methyl-1-(pyridin-2-y1)-1H-imidazol-2-ylidene; methyllmNHC 3-methyl-1-(pyridin-2-ylmethy H-imidazol-2 ylidene; BenzImNHC-3-methy1-1-(pyridin-2-y1)-1H-benzimidazol-2-ylidenel, have been investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The results reveal that the presence of the methylene spacer in the NHC ligands has a more direct effect on the distribution of frontier molecular orbitals while the elongation of 71 conjugation provided by the fused imidazole in the NHC ligands has a negligible effect. The UV vis absorption spectra of all the complexes are well produced by TD-DFT calculations based on the charge transfer amount calculations and the corresponding band assignments are discussed. Importantly, the ffiplet energy calculations demonstrated that complex 2 would be a highly efficient blue emitter with the deep-blue of 440 nm.

• 出版日期2014-9
• 单位江西科技师范大学; 贵州大学