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

Лаборатория изучения механизмов органических реакций

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Geometry optimization by DFT/PBE/L1 (PRIRODA program, basis aka cc-pVDZ)

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) ==>

Quadricyclane and ethene

0.00 0.00 48.91 48.91 78.73 78.73

Quadricyclane and trichlorosilylethene

0.00 0.00 3.22 3.22 49.29 49.29 71.63 71.63 71.78 71.78 77.59 77.59 80.57 80.57

IRC (concatenated xyz)

from TS_0,       from TS_1,       from TS_2,       from TS_3,      

Quadricyclane and bis(trichlorosilyl)ethene

0.00 0.00 2.39 2.39 5.75 5.75 7.25 7.25 46.29 46.29 46.33 46.33 50.54 50.54 63.17 63.17 66.98 66.98 69.20 69.20 71.46 71.46 75.11 75.11 79.38 79.38

IRC (concatenated xyz) from TS_23

Quadricyclane and tris(trichlorosilyl)ethene

0.00 0.00 1.63 1.63 38.83 38.83 54.58 54.58 58.28 58.28 59.62 59.62 65.62 65.62

IRC (concatenated xyz) from TS_123

Quadricyclane and tris(SiCl3)-R-ethene (R=SiCl3,SiMe3)

-18.44 -18.44 -17.98 -17.98 -17.81 -17.81 -17.49 -17.49 0.00 0.00 34.31 34.31 38.08 38.08 38.19 38.19 40.90 40.90 -17.92 -17.92 0.00 0.00 33.35 33.35

Quadricyclane and SiR3-ethene (R = Me, F, Cl, Br)

0.00 0.00 3.50 3.50 49.33 49.33 71.46 71.46 71.81 71.81 0.00 0.00 1.51 1.51 48.26 48.26 70.28 70.28 71.07 71.07 0.00 0.00 3.11 3.11 46.21 46.21 74.52 74.52 75.05 75.05 0.00 0.00 3.22 3.22 49.29 49.29 71.63 71.63 71.78 71.78

Quadricyclane and CR3-ethene (R = Me, F)

0.00 0.00 4.70 4.70 45.81 45.81 77.47 77.47 78.98 78.98 0.00 0.00 3.17 3.17 50.94 50.94 76.07 76.07 76.45 76.45

Quadricyclane and SiMeCl2-ethene

0.00 0.00 0.07 0.07 0.29 0.29 2.91 2.91 3.37 3.37 3.50 3.50 48.01 48.01 48.11 48.11 48.18 48.18 71.94 71.94 72.32 72.32 72.87 72.87 72.92 72.92 73.16 73.16 73.18 73.18

Quadricyclane and allene, tetrakis-SiCl3-allene

0.00 0.00 56.32 56.32 86.64 86.64 89.04 89.04 0.00 0.00 27.08 27.08 60.18 60.18

Quadricyclane and 1,1-bis-SiCl3-allene

0.00 0.00 7.99 7.99 52.67 52.67 73.20 73.20 75.78 75.78 82.45 82.45 91.03 91.03

Quadricyclane and acetylene

0.00 0.00 60.22 60.22 88.73 88.73 92.81 92.81

Quadricyclane and mono- and bis-SiCl3-acetylene

0.00 0.00 58.82 58.82 78.64 78.64 82.27 82.27 85.09 85.09 90.85 90.85 0.00 0.00 53.86 53.86 72.56 72.56 78.62 78.62

Quadricyclane and benzyne and tetrafluorinebenzyne

0.00 0.00 105.45 105.45 106.04 106.04 0.00 0.00 104.97 104.97 110.22 110.22

Quadricyclane and SiMe3(SiCl3)2-ethenes

0.00 0.00 0.38 0.38 1.93 1.93 36.24 36.24 36.39 36.39 36.90 36.90 56.28 56.28 57.34 57.34 59.54 59.54

Quadricyclane and R3-ethenes (R=SiMeCl2,SiMe2Cl)

0.00 0.00 38.50 38.50 59.37 59.37 0.00 0.00 36.19 36.19 63.03 63.03

Quadricyclane and 1-(SiMe3)-1-(SiCl3)-ethylene

-38.76 -38.76 -38.46 -38.46 0.00 0.00 22.37 22.37 23.11 23.11 35.98 35.98 37.22 37.22

Quadricyclane and perfluoropropene

-57.93 -57.93 -54.17 -54.17 0.00 0.00 24.55 24.55 24.70 24.70 30.20 30.20 31.84 31.84

Quadricyclane and perfluorocyclohexene

-44.63 -44.63 -35.76 -35.76 0.00 0.00 24.83 24.83 31.33 31.33

Quadricyclane and perfluoromethoxyethene

-60.85 -60.85 -60.44 -60.44 -60.28 -60.28 -59.86 -59.86 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.03 0.03 26.38 26.38 26.60 26.60 28.33 28.33 29.19 29.19 29.19 29.19 29.52 29.52 30.16 30.16 32.81 32.81 35.11 35.11