Follow the Formation of
the C-O Bond from the
van der Waals Complex,
through the Transition State,
and onto the product


C-O bond distance
in picometers

398(VDW complex A)
390 | 380
370 | 350
330 | 310
290 | 270
250
230 (optimized),
(O-C-N-H dihedral angle = 16 degrees)

O-C-N-H dihedral angle rotation
with C-O distance held constant
at 230 picometers

60 degrees | 90 degrees
100 degrees | 110 degrees
140 degrees
145 degrees (optimized),
(second stationary point at C-O bond
distance of 230 picometers)

C-O bond distance
in picometers

210 | 190
170 | 150
146(E-TS)
143 | 141
138
136(E-Product)