Table 1.

DFT calculation of the ¹¹B NMR chemical shifts of the SA–VPBA complex. The chemical shifts of boron for 16 possible complex structures are shown.^[a]

Binding site	Isomer	δ(11B) [ppm]
		VPB(OH)2	VPB(OH)3 ‐
1–2	α	32.8	8.68
	β	33.0	8.91
7–8	α	29.3	7.12
	β	29.3	7.30
7–9	α	24.8	3.71
	β	26.1	3.41
8–9	α	30.6	9.75
	β	30.4	9.65

[a] The chemical shift of free VPB(OH)₂ was calculated by DFT to be δ=28.8 ppm.