5a Formonitrile imine plus ethylene TS     23 5a Formonitrile imine plus ethylene TS

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
    13 hc11 - Cycloduodeca-1,5,9-triene TSC12H18
    14 HCN - HNC TSHCN
    15 6b Formonitrile Ylide plus acetylene TSC4H5N
    16 6a Formonitrile Ylide plus ethylene TSC4H7N
    17 9b Formoazomethine Ylide plus acetylene TSC4H7N
    18 9a Formoazomethine Ylide plus ethylene TSC4H9N
    19 H plus N2 - HN2 TSHN2
    20 3b Diazomethane plus acetylene TSC3H4N2
    21 5b Formonitrile imine plus acetylene TSC3H4N2
    22 3a Diazomethane plus ethylene TSC3H6N2
    23 5a Formonitrile imine plus ethylene TS C3H6N2
    24 8b Formoazomethine imine plus acetylene TSC3H6N2
    25 8a Formoazomethine imine plus ethylene TSC3H8N2
    26 2b Hydrazoic acid plus acetylene TSC2H3N3
    27 2a Hydrazoic acid plus ethylene TSC2H5N3
    28 H plus CO - HCO TSHCO
    29 OH plus CH4 - H2O plus CH3 TSCH5O
    30 4b Fulminic acid plus acetylene TSC3H3NO
    31 4a Fulminic acid plus ethylene TSC3H5NO
    32 7b Methylene nitrone plus acetylene TSC3H5NO
    33 7a Methylene nitrone plus ethylene TSC3H7NO


ΔHf: 7.2 kcal/mol,     REF: Ess, D. H., Houk, K. N., Activation Energies of Pericyclic Reactions ... J. Phys. Chem. A 109 9542-9553 2005
  

      5a Formonitrile imine plus ethylene TS
      hr=eh2005 h=7.2+"5a Formonitrile imine plus ethylene"
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.36440000  1    0.0000000  0    0.0000000  0     1     0     0
  N     2.17469700  1  102.1604490  1    0.0000000  0     1     2     0
  N     1.27314100  1   99.2347950  1    4.5688450  1     3     1     2
  C     1.20236500  1  136.3697070  1   -9.9974040  1     4     3     1
  H     1.08295000  1  122.4079330  1  -93.8695170  1     1     2     3
  H     1.08016900  1  122.5708170  1 -167.9389610  1     1     2     6
  H     1.07811100  1  122.3445860  1  -99.5553950  1     2     1     3
  H     1.07865600  1  122.1315720  1 -164.4244360  1     2     1     8
  H     1.03751700  1  152.6021290  1 -158.7378310  1     5     4     3
  H     1.01263600  1  122.8326290  1  130.6933760  1     3     1     4