TABLE 1.

Electronic energy, E, zero-point vibration energy, ZPE, basis set superposition error correction, BSSE, and energy relative to the reactants, ∆E, of the transition states and final products identified for the reaction between 2a and pyrrole for both C2 and C3 alkylation. All values are obtained at the B3LYP/6-31G (d,p) level. ∆E includes both ZPE and BSSE corrections.

Structure	E/Eh	ZPE/Eh	BSSE/Eh	∆E (kJ/mol)
2a	−474.8238068	0.120430
Pyrrole	−210.0437146	0.082615
C2 alkylation
TS endo [2a + pyrrole]	−684.8670778	0.206067	0.007573	29.0
TS exo [2a + pyrrole]	−684.8579991	0.205785	0.006065	48.1
Endo cycloadduct 3	−684.9047253	0.210244			−78.3
Exo cycloadduct 3	−684.9047404	0.210125			−79.1
Open chain oxime 4	−684.9270218	0.208651			−141.5
C3 alkylation
TS endo [2a + pyrrole]	−684.8575322	0.206441	0.007227	54.1
TS exo [2a + pyrrole]	−684.8565208	0.205866	0.006217	52.6
Endo cycloadduct 3′	−684.9101386	0.210123			−93.3
Exo cycloadduct 3′	−684.910211	0.210233			−93.2
Open chain oxime 4′	−684.9244416	0.208671			−134.7