Fig. 4: Electronic structure studies of 3. | Nature Communications

Fig. 4: Electronic structure studies of 3.

From: Unleashing phosphorus mononitride

Fig. 4

A Possible resonance contributors for 3 along with products expected from electrophilic functionalization of the P≡N ligand. B Conceptual π molecular orbitals formally describing the [Os=N=P] bonding pattern of 3. C Frontier molecular orbitals of 3 showing the localized and orthogonal Os=N and N=P π-type interactions along the cumulenic [Os=N=P] functionality (HOMO − 23, HOMO − 20), calculated using DFT (TPSSh-D3/def2-TZVP, plotted at an isovalue of ±0.04 a.u.). D Mayer bond orders and bond ellipticities (in bold, purple) for 3.

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