Qiu Lingzhi, Zhang Qiaoyu, Wei Donghui, Tian Rongqiang, Duan Zheng
College of Chemistry, Green Catalysis Center, International Phosphorus Laboratory, International Joint Research Laboratory for Functional Organophosphorus Materials of Henan Province, Zhengzhou University, No. 100 Science Avenue, Zhengzhou, Henan, 450002, China.
Dalton Trans. 2022 Feb 22;51(8):3046-3050. doi: 10.1039/d1dt04208d.
Density functional theory (DFT) calculations with 1-phenylselenylphosphirane complex 1 provide an insight into phosphirane fragmentation to phosphinidene complexes. FMO and ELF analyses show that the cleavage of two P-C σ bonds of phosphirane proceeds an asynchronous concerted pathway. Transient [PhSeP-W(CO)] was generated by dissociation of 1 at 90 °C and trapped with different reagents. The 1-phenoxylphosphirane complex undergoes [1 + 2] retroaddition at a comparatively higher temperature which implies that the lone pair of the adjacent atom center of phosphorus plays a major role in phosphirane fragmentation.
