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Interactive Data table: The mechanism of amide formation
Load moleculea ΔΔGb Dipole
moment		 E(2)
LpO-σ*C-Nc		 NCIh Data DOId
Reactants 0.0 (0.0)g 1.8 - - wz6
TS1 15.2 (15.4)g 6.4 45.1, 25.5 NCI wz7, w27e
First intermediate 11.4 (12.3)g 5.7 22.0, 20.7 - wz8
TS2 13.2 (13.9)g 5.3 18.9, 7.2 NCI wz9, w28e
Tetrahedral intermediate 10.7 (12.1)g 2.6 12.3, 3.2 - w2b
TS3 22.0 (21.3)g 3.1 8.2 NCI w2c, w2fe
Product, Load directlyf -3.8 (-5.6)g 5.1 - NCI w2d
IRC for TS1
TS1
IRC for TS2
TS2
IRC for TS3
TS3
aωB97XD/6-311G(d,p)/SCRF=p-xylene. bRelative free energy as ΔΔG298 in kcal mol-1 cNBO analysis for anomeric effect, in kcal mol-1 dThe persistent digital object identifier (DOI) for the data repository entry, resolved as e.g. http://doi.org/wz6 eIntrinsic reaction coordinate calculation. fCoordinates retrieved directly from the digital repository using the 10320/loc procedure. gB2PLYP+D3/TZVP/SCRF=p=xylene calculation. h Non covalent interaction surface, colour coded for deep blue (strongly stabilizing), light blue (stabilizing), green (weakly stabilising), yellow, red (destabilizing). iThis table has the data-doi:10.6084/m9.figshare.1235300