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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 via an asynchronous concerted pathway. Transient [PhSeP–W(CO)5] 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. [ABSTRACT FROM AUTHOR]

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 via an asynchronous concerted pathway. Transient [PhSeP-W(CO) 5 ] 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.