Web Table 2. Free energy activation barriers for the formation of iodotriazoles via a Cu(III) metallacycle pathway

Compound ΔG‡298a Dipole moment doib
[CuI(PPh3)] 0.0c (0.0)d 10.14 (12.11) 10042/24798, (10042/24685)
[CuCl(PPh3)] 0.0 (0.0) 9.53 (11.49) 10042/25072 (10042/25073)
[CuCl(IPr)] 0.0 (0.0) 8.70 (11.44) 10042/24940, (10042/24997)
5# 20.6 (26.1)
[IRC,eGradient normf],([IRCg,Gradient norm]h)		 6.51 (9.75) rg8 (10042/25071) rgzi
6# 24.3 (26.7) 7.63 (11.85) 10042/24601 (10042/30011) 10042/27487i
7# 26.5 (30.7) 9.00 (12.85) 10042/26888 (10042/29945) 10042/29327i
8# 20.7 (23.0) 5.06 (7.59) 10042/24488 (10042/24511) 10042/27488i
9# 23.2 (26.7) 6.96 (10.06) 10042/29498 (10042/29910) 10042/29244i
10# 26.6 (30.4) 7.41 (10.88) 10042/29027 (10042/29946) 10042/29242i
11# 28.4 (36.4) 5.18 (7.55) 10042/24666 (10042/24800) rg9i
12# 34.1 (37.0) 9.28 (13.48) 10042/24831 (10042/24828) 10042/27489i
13# 33.1 (37.6) 7.33 (11.22) 10042/24843 (10042/30010) 10042/29326i
14# 45.4 10.19 10042/24669 10042/27490i
15# 47.2 8.53 10042/24667 10042/27492i
aCalculated with the ωB97XD/Def2-SVP method in kcal mol-1. bFull details on any calculation can be obtained from a digital repository. cClick on the links to load the geometry. Right-click in the display are to select specific normal vibrational modes. dValue using a continuum solvent model for dichloromethane in parentheses. eIntrinsic reaction coordinate, doi:swm. fGradient norm. So-called hidden intermediates are indicated with red arrows. gIRC in dichloromethane as solvent, doi:swn hGradient norm in dichloromethane as solvent. iThe singlet wavefunction is stable to UHF (open shell) states. The persistent identifier (short form doi) for the interactive version of this data table is rfk