. Author manuscript; available in PMC: 2018 Nov 17.

Published in final edited form as: J Am Chem Soc. 2018 Jan 5;140(2):793–806. doi: 10.1021/jacs.7b11853

Table 1.

Calculated and Experimental Values of ¹³C/¹²C Isotope Effect

ligand	Calculated Values in DMSO Solvent		Experimental Values

	KIE^a	EIE^a	exp	σ_exp^b
LX1	1.018	0.998	1.0139	0.0046
LX2	1.022	1.002	1.0125	0.0049
LX3	1.018	1.001	1.0234	0.0045

Calculated for DMSO solvent using CPCM.³⁶

Absolute error of determination of the experimental value of IE.