Abstract
The relative stability of different singlet phosphinidenes (R–P) has been investigated by using isodesmic reactions. The energies of these reactions with several R groups were calculated with DFT and ab initio methods at different levels of theory. The best stabilising effect on the phosphinidene centre is exhibited by the R′2C![[double bond, length as m-dash]](https://www.rsc.org/images/entities/char_e001.gif)
N-group, resulting in a singlet ground state. The analysis of the electron density in the parent H2CN–P, indicates a considerable double bond character of the PN bond. Further tuning of the CN π-bond polarity is possible by variation of the R′ substituents. Using N–P indicates that these compounds are likely synthetic targets.
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