Structural, spectroscopic, luminescence sensing and TD-DFT theoretical studies of a CuP2N-type complex

被引:1
作者
Zhang, Dan-Qi [1 ]
Song, Li [2 ]
Wu, Jin-Tao [1 ]
Zhu, Yu-Fan [1 ]
Xu, Wen-Ze [1 ]
Lai, Jia-Qi [1 ]
Chai, Wen-Xiang [1 ]
机构
[1] China Jiliang Univ, Coll Mat & Chem, Hangzhou 310018, Peoples R China
[2] Zhejiang Sci Tech Univ, Dept Chem, Hangzhou 310018, Peoples R China
来源
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY | 2023年 / 79卷 / Pt 5期
关键词
crystal structure; heteroleptic cuprous complex; BINAP; pyridine sensing; fluorescent lighting; TD-DFT; HETEROLEPTIC CUPROUS COMPLEX; COPPER(I) HALIDE-COMPLEXES; LIGAND SYNTHESIS; COORDINATION; REACTIVITY; REDUCTION; INSIGHTS;
D O I
10.1107/S2053229623003340
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Luminescent cuprous complexes are an important class of coordination compounds due to their relative abundance, low cost and ability to display excellent luminescence. The title heteroleptic cuprous complex, [2,2 '-bis(diphenylphosphanyl)-1,1 '-binaphthyl-kappa P-2,P '](2-phenylpyridine-.N)copper(I) hexafluoridophosphate, rac-[Cu(C44H32P2)(C11H9N)]PF6, conventionally abbreviated rac[Cu(BINAP)(2-PhPy)]PF6 (I), where BINAP and 2-PhPy represent 2,2 '-bis(diphenylphosphanyl)-1,10-binaphthyl and 2- phenylpyridine, respectively, is described. In this complex, the asymmetric unit consists of a hexafluoridophosphate anion and a heteroleptic cuprous complex cation, in which the cuprous centre in a CuP2N coordination triangle is coordinated by two P atoms from the BINAP ligand and by one N atom from the 2-PhPy ligand. Timedependent density functional theory (TD-DFT) calculations show that the UV-Vis absorption of I should be attributed to ligand-to-ligand charge transfer (LLCT) characteristic excited states. It was also found that the paper-based film of this complex exhibited obvious luminescence light-up sensing for pyridine.
引用
收藏
页码:186 / +
页数:17
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