. Author manuscript; available in PMC: 2012 Oct 17.

Published in final edited form as: Inorg Chem. 2011 Aug 15;50(20):9794–9803. doi: 10.1021/ic200046k

Table 1.

Experimental ⁵¹V NMR parameters for six and five coordinated vanadium(V)-o-dioxolene compounds (1a - 2)^a,^b

Compound	Solid state											Solution
	C_Q/MHz ± 0.1	η_Q ± 0.05	δ_iso/ppm ± 5	δ_σ/ppm ± 30	η_σ ± 0.05	δ₁₁/ppm ± 30	δ₂₂/ppm ± 30	δ₃₃/ppm ± 30	α/degree ± 10	β/degree ±15	γ/degree ±30	δ_iso/ppm

1a	4.0	1.00	58	−243	0.93	−185	66	292	81	70	87	221¹⁶
1b	3.4	0.60	531	437	0.90	968	509	116	10	40	120	382¹⁶
1c	4.2	1.0	31	−314	0.65	−314	54	258	45	45	90	−145¹⁶
2	4.1	0.77	3219	−302	0.70	−521	−145	9	40	40	75	215 (This work)
SJZ00108¹⁶	6.0±0.4	0.7±0.05	426.3± 3	570±19	0.6±0.1	-	-	-	0±60	0±10	30±30	422 & 375¹⁶

The chemical shift parameters are defined such that |δ_xx – δ_iso |≤ |δ_yy – δ_iso |≤ |δ_zz – δ_iso | and δ_iso = (δ_xx + δ_yy + δ_zz)/3, δ_σ = δ_zz − δ_iso, η_σ = (δ_yy − δ_xx)/( δ_zz − δ_iso) according to the Haeberlen-Mehring-Spiess convention.16 Here δ_ii denotes the principal components of the chemical shift tensor.

The EFG parameters are C_Q = eQV_ZZ/h and η_Q = (V_XX − V_YY)/V_ZZ where |V_ZZ| ≥ |V_YY| ≥ |V_XX|, e is the electron charge, and h is Planck’s constant.