Table 2.
Sequential bonding changes along the reaction of dehydrochlorination of 3 leading to formation of 4, showing the equivalence between the topological characterisation of the different phases and the chemical processes occurring along them. Distances are given in angstroms, Å and relative energies referred to the first point on IRC path (P1) are given in kcal/mol.
| Group | Phases | d1(C4-H6) d2(C4-C7) d3(C7-Cl8) d4(H6-Cl8) |
∆E | Topological Characterization | Chemical Process |
|---|---|---|---|---|---|
| A | I-II | 2.13 ≤ d1 < 2.15 2.95 ≥ d2 > 2.93 3.45 ≤ d3 < 3.89 4.65 ≥ d4 > 4.56 |
9.2 | Disappearance of V(C7,Cl8) disynaptic basin and formation of V (C7) monosynaptic basin | Rupture of the C7-Cl8 bond and formation of C7 pseudoradical centre |
| B | III-IV | 2.15 ≤ d1 < 2.99 2.93 ≥ d2 > 2.63 3.89 ≤ d3 < 6.04 4.56 ≥ d4 > 2.91 |
28.0 | Disappearance of V(C4,H6) disynaptic and V(C7) monosynaptic basins and formation of V(C4) and V(H6) monosynaptic basins | Rupture of the C4-H6 bond and formation of C4 pseudoradical centre |
| C | V | 2.99 ≤ d1 < 3.47 2.63 ≥ d2 > 2.58 6.04 ≤ d3 < 6.01 2.91 ≥ d4 > 2.55 |
13.2 | Formation of V(H6,Cl8) disynaptic basin and disappearance of V(H6) monosynaptic basin | Formation of the H6-Cl8 bond |
| D | VI | 3.47 ≤ d1 < 6.58 2.58 ≥ d2 > 2.53 6.01 ≤ d3 < 6.48 2.55 ≥ d4 > 2.50 |
−2.3 | Formation of V(C4,C7) disynaptic basin and disappearance of V(C4) monosynaptic basin | Formation of the C4=C7 double bond |