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. Author manuscript; available in PMC: 2022 Apr 5.
Published in final edited form as: Inorg Chem. 2021 Mar 18;60(7):5217–5223. doi: 10.1021/acs.inorgchem.1c00216

Table 2.

Bond Distances from Theory and Experiment (italics)a

complex Cu–Z Cu–Npy Cu-Nam ref
LCuOH 1.783 1.845 1.913 9i
1.799(3) 1.841(3) 1.900(3) 9ib
LCuSH 2.160 1.88 1.930 c
LCuSPh 2.206 1.907 1.974 c
CH3LCuOH 1.783 1.845 1.913 c
CH3LCuSH 2.160 1.880 1.930 c
CH3LCuSPh 2.20 1.901 1.959 c
CH3LCuF 1.770 1.842 1.924 c
LCuF 1.755(3) 1.841(4) 1.901(4) 11
CH3LCuCl 2.130 1.865 1.940 b
LCuCl 2.1085(8) 1.859(2) 1.9132(16) 11
CH3LCuBr 2.270 1.873 1.946 c
LCuBr 2.2562(4) 1.8623(18) 1.9159(13) 11
a

Distances in angstroms; estimated standard deviations from experiment in parentheses; Cu–Npy = distance to ligand pyridine N atom; Cu–Nam = average distance to ligand carboxamide N atoms.

b

Experimental distance determined for the complex supported by a ligand with a methoxy group in the para position of the pyridine moiety.

c

This work.