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

• Published in: Acta crystallographica. Section C, Crystal structure communications Vol. 79; no. 5; pp. 186 - 192
• Main Authors: Dan-Qi, Zhang, Li, Song, Jin-Tao, Wu, Yu-Fan, Zhu, Wen-Ze Xu, Jia-Qi, Lai, Wen-Xiang, Chai
• Format: Journal Article
• Language: English
• Published: Chester Wiley Subscription Services, Inc 01.05.2023
• Subjects: Atomic properties; Charge transfer; Coordination compounds; Copper; Density functional theory; Ligands; Luminescence; Relative abundance
• ISSN: 0108-2701; 1600-5759
• DOI: 10.1107/S2053229623003340

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‐κ2P,P′](2‐phenylpyridine‐κN)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)‐1,1′‐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. Time‐dependent 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.