Journal
DALTON TRANSACTIONS
Volume 51, Issue 8, Pages 3046-3050Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1dt04208d
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Funding
- National Natural Science Foundation of China [21672193]
- Key Research Projects of Colleges and Universities in Henan Province [20A150040]
- Zhengzhou University of China [JC2020530190]
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Density functional theory calculations were used to investigate the fragmentation mechanism of 1-phenylselenyl-phosphirane complex. The results reveal that the reaction proceeds via an asynchronous concerted pathway, with the lone pair of the adjacent phosphorus atom playing a crucial role in the process.
Density functional theory (DFT) calculations with 1-phenylselenyl-phosphirane complex 1 provide an insight into phosphirane fragmentation to phosphinidene complexes. FMO and ELF analyses show that the cleavage of two P-C sigma bonds of phosphirane proceeds via an asynchronous concerted pathway. Transient [PhSeP-W(CO)(5)] was generated by dissociation of 1 at 90 degrees 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.
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