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Accesses To Electronic Structures And The Excited States Of Blue Luminescent Copper(I) Complexes Containing N-heterocyclic Carbene Ligands: A DFT/TDDFT Exploitation

Qiang Li, Feng Zhao, Shengxian Xu, Hong-ying Xia, Jieqiang Wang, Yibo Wang
Published 2014 · Medicine, Chemistry
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AbstractThe ground electronic states and photophysical properties of three designed Cu(I) complexes [Cu(ImNHC)(POP)]+ (1), [Cu(methyl-ImNHC)(POP)]+ (2), and [Cu(BenzImNHC)(POP)]+ (3); where [ImNHC = 3-methyl-1-(pyridin-2-yl)-1H-imidazol-2-ylidene; methyl-ImNHC = 3-methyl-1-(pyridin-2-ylmethyl)-1H-imidazol-2-ylidene; BenzImNHC = 3-methyl-1-(pyridin-2-yl)-1H-benzimidazol-2-ylidene], 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 π 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 triplet energy calculations demonstrated that complex 2 would be a highly efficient blue emitter with the deep-blue of 440 nm. Graphical AbstractAccesses to electronic structures and the excited states of blue luminescent copper(I) complexes containing N-heterocyclic carbene ligandsᅟ
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