. 2023 Sep 28;145(40):21766–21784. doi: 10.1021/jacs.3c02775

Table 3. Natural Localized Molecular Orbital Contributions to the Principal ³¹P Nuclear Shielding Components (σ^d + [σ^p + σ^so]) of 1′ and 2′^a.

B3LYP-HF50 TZ2P all-electron ZORA SR or SOR level in a benzene solvent continuum, all shielding parameters are in ppm.

Lewis contribution of the NLMO.

Non-Lewis contribution of the NLMO.

Defined as σ(SOR) – σ(SR) to isolate the SO component.

Lone pair.

2s+2p orbitals.

Table 3. Natural Localized Molecular Orbital Contributions to the Principal 31P Nuclear Shielding Components (σd + [σp + σso]) of 1′ and 2′a.