Relationship between the Bowl-Shaped Geometry of Phosphangulene and an Axial Group on the Phosphorus Atom

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<jats:title>Abstract</jats:title> <jats:p>Phosphangulene derivatives having various substituents on the phosphorus atom, which featured a bowl geometry and restrained bond angle, were synthesized in order to shed light on the relationship between the bowl geometry and the substituent. X-ray analysis revealed that the bowl geometry is significantly dependent on the axial group. An NBO analysis suggested that the bowl geometries become deep as the s-orbital character of the phosphorus orbital in the P–X bonds increases. The NMR, IR, CV, and DFT showed the large s-character in the P–X bonds of the phosphangulene lone pair.</jats:p>

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