Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН

Лаборатория изучения механизмов органических реакций

PES of protonated 5-methylene-2-norbornene (MNB)

Geometry optimization by DFT/PBE/L1 (energy without ZPE, basis L1 is cc-pVDZ, PRIRODA program)

On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

0.00 0.00 2.25 2.25 11.93 11.93 22.61 22.61 29.12 29.12 32.68 32.68 33.36 33.36 34.52 34.52

IRC (concatenated xyz)

D-I,       D_I,       I-K,       I_K

PES of protonated 5-(E)-ethylene-2-norbornene (E-ENB)

0.00 0.00 13.61 13.61 18.96 18.96 21.55 21.55 26.95 26.95 28.19 28.19 28.97 28.97 32.16 32.16 32.47 32.47 32.79 32.79 34.01 34.01 34.75 34.75

IRC (concatenated xyz)

F-Ka_E,       Ka-Kbb_E,       Ka-Kb_E,       Kbb-P_E

PES of protonated 5-(Z)-ethylene-2-norbornene (Z-ENB)

1.66 1.66 13.61 13.61 19.32 19.32 21.66 21.66 25.75 25.75 27.85 27.85 29.79 29.79 30.01 30.01 30.57 30.57 31.06 31.06 34.13 34.13 34.69 34.69

IRC (concatenated xyz)

F-Ka_Z,       Ka-Kb_Z,       Kb-Kc_Z,       Kc-P_Z

Reactions of MNB with cations A(B), D(E) and F(I)

For each cation 100 pairs MNB-cation were generated by Coalescence Kick (CK) method.
Then each pair was optimized by DFT. Only structures with arised C-C bond are represented on figure below.

CK method: Sergeeva A.P., Averkiev B.B., Zhai H.-J., Boldyrev A.I., and Wang L.-S. J. Chem. Phys. 134, 224304 (2011)

Geometry optimization by DFT/PBE/L1 (energy without ZPE, basis L1 is cc-pVDZ, PRIRODA program)


On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

0.00 0.00 0.09 0.09 0.33 0.33 0.47 0.47 0.89 0.89 1.13 1.13 1.14 1.14 1.19 1.19 1.51 1.51 1.54 1.54 2.01 2.01 2.07 2.07 2.11 2.11 2.24 2.24 2.31 2.31 2.48 2.48 2.73 2.73 3.05 3.05 3.51 3.51 3.62 3.62 3.76 3.76 3.81 3.81 3.94 3.94 4.19 4.19 4.29 4.29 4.33 4.33 4.47 4.47 4.63 4.63 4.64 4.64 4.84 4.84 4.99 4.99 5.18 5.18 5.38 5.38 5.57 5.57 5.73 5.73 5.76 5.76 5.77 5.77 6.40 6.40 6.83 6.83 6.97 6.97 9.14 9.14 10.38 10.38 10.62 10.62 10.63 10.63 10.76 10.76 11.20 11.20 11.73 11.73 12.25 12.25 12.53 12.53 13.40 13.40 15.07 15.07 16.93 16.93
Energy of noninteracting MNB+D is 30.29 kcal/mol

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