Table 4 The optimized bond lengths (in nm) and stability energies E (a.u.) computed at B3LYP/6-311G (d, p) level of theory for IMA, IMB, TS, PA, and PB (see Fig. 4 for atoms numbering)
Bond length (nm) | IMA | IMB | TS | PA | PB |
|---|---|---|---|---|---|
(N6–H19) | 1.92 | 1.95 |  | 1.92 | 1.92 |
(C1–Cl10) | 1.75 | 1.75 | 2.04 |  |  |
(C1–N22) |  |  | 1.91 | 1.37 | 1.37 |
E (stability energies in a.u.) | − 1149.199 a.u. | − 1149.193 a.u. |  | − 1352.544 a.u. | − 1352.544 a.u. |