TABLE 3.

Electronic energy, E, zero-point vibration energy, ZPE, basis set superposition error correction, BSSE, nand energy relative to the reactants, ∆E, of the transition states and final products identified for the reaction between 2a and pyrrolo [3,2-c]carbazole 10 for both C3 alkylation A) and C2 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
10	−687.9494041	0.233090
C2 alkylation
TS endo [2a + 10]	−1162.771242	0.356763	0.008485	36.0
TS exo [2a + 10]	−1162.764597	0.356287	0.005853	45.2
Endo cycloadduct	−1162.8220909	0.361142			−110.4
Exo cycloadduct	−1162.822089	0.360943			−110.3
Open chain oxime 12a	−1162.830221	0.358642			−136.2
C3 alkylation
TS endo [2a + 10]	−1162.766076	0.356457	0.006851	44.4
TS exo [2a + 10]	−1162.766980	0.356720	0.005897	40.2
Endo cycloadduct	−1162.827975	0.361463			−122.9
Exo cycloadduct	−1162.827778	0.360788			−124.2
Open chain oxime 11a	−1162.830837	0.359105			−136.6