Reaction | Structure | Energy/kJ∙mol−1 | |
BVP86 | TPSSh | ||
[Pb(Benzene)2]2+ → Pb2+ + 2Benzene | C2v: Eclipsed | 641.00 | 641.00 |
C2: Staggered | 641.10 | 641.20 | |
[Pb(Benzene)2]2+ → [Pb(Benzene)]+ + (Benzene)+ | C2v: Eclipsed | 23.20 | 22.40 |
C2: Staggered | 23.10 | 22.40 | |
[Pb(Benzene)2]2+ → [Pb(Benzene)]2+ + (Benzene) | C2v: Eclipsed | 191.50 | 192.40 |
C2: Staggered | 191.40 | 192.30 | |
[Pb(Benzene)2(Me)]2+ → [Pb(Benzene)2]2+ + Me | 8.20 | 8.19 | |
[Pb(Benzene)2(Me)2]2+ → [Pb(Benzene)]2+ + 2Me | 11.41 | 11.40 | |
[Pb(Benzene)2(Me)2]2+ → [Pb(Benzene)2(Me)]2+ + Me | 3.23 | 3.24 | |
[Pb(Benzene)(Me)3]2+ → [Pb(Benzene)]2+ + 3Me | 46.70 | 46.50 | |
[Pb(Benzene)2(Me)(H2O)]2+ → [Pb(Benzene)2H2O]2+ + Me | 112.88 | 112.88 | |
[Pb(Benzene)2(H2O)2(Me)]2+ → [Pb(Benzene)2(H2O)2]2+ + Me | 128.08 | 128.07 | |
[Pb(Benzene)2(H2O)2(Me)3]2+ → [Pb(Benzene)2(H2O)2]2+ + 3Me | 298.36 | 298.30 |