. 2021 May 6;143(19):7237–7241. doi: 10.1021/jacs.1c01359

Table 1. Simulation and DFT Parameters for ¹⁷O and ¹H hf Couplings of Water in RNR Intermediates^a.

	Y₃₅₆^• sim/DFT_small	NH₂Y₇₃₁^• sim	NH₂Y₇₃₀^• sim/DFT_large^b
A_x (¹⁷O)	0.43/0.19	0.70	0.65/0.24
A_y (¹⁷O)	0.66/0.59	0.84	0.80/0.6
A_z (¹⁷O)	0.70/0.65	0.89	0.89/0.6
A(H₁)	6.2³¹/7.4	≲2.5^b	2.7^b/4.2
ρ(¹⁷O)^c (%)	0.05		0.03
r_{O···¹⁷O} (Å)	2.9 ± 0.1	∼3.0	∼3.0

Except as noted, values are in MHz. Simulated quadrupole values for ¹⁷O were {P_x;P_y;P_z} = {−0.02;–0.32;0.34} MHz with e²qQ/h = 6.8 MHz and η = 0.93.⁴¹

Values from ²H couplings in refs (11 and 10) using γ_¹H/γ_²H ≈ 6.5.²⁶

Loewdin spin density⁴² from DFT. Uncertainties in coupling constants are less than 10% for simulations and up to 20% for DFT.

Table 1. Simulation and DFT Parameters for 17O and 1H hf Couplings of Water in RNR Intermediatesa.

Table 1. Simulation and DFT Parameters for ¹⁷O and ¹H hf Couplings of Water in RNR Intermediates^a.