. 2019 Mar 14;10(7):1464–1470. doi: 10.1021/acs.jpclett.9b00341

Table 1. Hyperfine Coupling Constants A_HF Calculated within the DFT Frame for Simple 2Fe1Al and 1Fe2Al Model Clusters.

type of trimer	2Fe1Al	2Fe1Al	1Fe2Al	1Fe2Al
Al environment	Al–H₂O	Al–OH	Al–H₂O, Al–H₂O	Al–H₂O, Al–OH
A_HF [MHz]	2.0	0.9	1.6, 1.7	1.8 (1.7), 0.9 (1.2)^a

Values in parentheses list the hyperfine coupling constants calculated for an extended 1Fe2Al cluster, in which the terminating methyl groups of the simple model cluster are replaced by phenyl groups, better resembling the BTC linkers of MIL-100.

Table 1. Hyperfine Coupling Constants AHF Calculated within the DFT Frame for Simple 2Fe1Al and 1Fe2Al Model Clusters.

Table 1. Hyperfine Coupling Constants A_HF Calculated within the DFT Frame for Simple 2Fe1Al and 1Fe2Al Model Clusters.