Table 1.

Electronic parameters for Cp^XRh(III) complexes

CpXRh Complex	δ31P(ppm)a	JRh-P(Hz)a	ν(CO)(cm−1)b		E1/2(V)c		Natural charge at Rh (qRh)d	σ(103Rh) (ppm)e
			anti-sym νA	sym νS	${\mathrm{E}}_{1/2}^{\text{III}/\text{II}}$	${\mathrm{E}}_{1/2}^{\text{II}/\mathrm{I}}$
Rh1	114.2	215.9	2016	1948	−1.34	−2.22	0.556	−681.3
Rh2	112.9	216.2	2016	1948	−1.33	−2.25	0.558	−685.5
Rh3	113.0	216.5	2016	1948	−1.34	−2.22	0.559	−683.3
Rh4	112.7	214.1	2017	1950	−1.30	−2.16	0.557	−676.7
Rh5	111.1	214.3	2019	1952	−1.24	−2.07	0.559	−696.6
Rh6	111.7	214.9	2017	1949	−1.25	−2.12	0.559	−687.5
Rh7	108.6	211.3	2026	1961	−1.18	−1.88	0.556	−682.9
Rh8	105.9	209.4	2016	1952	−1.09	−1.92	0.561	−708.0
Rh9	110.3	211.8	2019	1953	−1.27	−2.13	0.562	−699.1
Rh10	104.5	205.8	2040	1977	−1.04	−1.79	0.552	−697.4
Rh11	110.8	214.6	2017	1950	−1.33	−2.23	0.560	−677.9
Rh12	108.8	211.6	2022	1956	−1.15	−1.94	0.560	−706.7
Rh13	99.1	197.1	2044	1984	−0.84	−1.93	0.566	−756.8
Rh14	114.5	212.3	2025	1960	−1.25	−2.14	0.554	−687.2
Rh15	112.9	214.7	2018	1950	−1.25	−2.09	0.562	−681.4
Rh16	110.4	209.4	2033	1967	−1.04	−1.77	0.562	−722.1
Rh17	112.5	209.4	2016	1962	−1.06	−1.81	0.564	−726.4
Rh18	116.4	210.0	2024	1960	−1.18	−2.01	0.558	−702.1
Rh19	115.6	207.0	2032	1967	−1.10	−1.90	0.555	−712.8
Rh20	108.4	206.3	2025	1957	−1.08	−2.04	0.563	−719.9
Rh21	110.5	201.6	2036	1968	−1.01	−1.89	0.557	−742.7
Rh22	107.4	226.7	2021	1963	−1.07	−1.74	0.574	−817.4

^a31P NMR of [Cp^XRhP(OEt)₃Cl₂] complexes (Rh”) in CD₂Cl₂.

^bIR spectroscopy on [Cp^XRh(CO)₂] complexes in C₆D₆ (Rh’).

^cMeasured by square wave voltammetry on [Cp^XRhCl₂]₂ complexes (Rh) relative to Cp₂Fe⁺/Cp₂Fe. Reported E_1/2 values represent the average of two experiments.

^dCalculated from atomic Natural Population Analysis (NPA).

^eGauge-Including Atomic Orbital (GIAO) calculated isotropic ¹⁰³Rh nuclear shielding tensors.