hc6 - 1,5 Hexadiene TS      8 hc6 - 1,5 Hexadiene TS

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

    

    #  Species Formula
    49 F - CH3 - Cl(-) TS, forward reactionCH3FCl
    50 FCH3Cl TS 1CH3FCl
    51 Cl-CH3-Cl (-) TSCH3Cl2
     1 H plus C2H4 - CH3CH2 TSC2H5
     2 CH3 plus C2H4 - CH3CH2CH2 TSC3H7
     3 hc1 - Ring-opening cyclobutene TSC4H6
     4 hc5 - Cyclobutadiene TSC5H6
     5 hc4 - Pentadiene TSC5H8
     6 hc2 - Hexatriene to cyclohexadiene TSC6H8
     7 hc7 - Ethylene plus butadiene Diels-Alder TSC6H10
     8 hc6 - 1,5 Hexadiene TS C6H10
     9 hc8 - Cyclobutadiene plus ethylene TSC7H10
    10 hc3 - Dimethylene to cyclobuta - benzene TSC8H8
    11 hc10 - Cyclonona-1,4,7-triene TSC9H12
    12 hc9 - Two cyclopentadiene TSC10H12
    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


ΔHf: 33.5 kcal/mol,     REF: Ess, D. H., Houk, K. N., Activation Energies of Pericyclic Reactions ... J. Phys. Chem. A 109 9542-9553 2005
  

      hc6 - 1,5 Hexadiene TS
      h=33.5+"1,5 Hexadiene" hr=eh2005
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.45325200  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.45318200  1  121.8747320  1    0.0000000  0     2     1     0
  C     1.56325900  1  110.2999720  1  -25.5155190  1     3     2     1
  C     1.45314800  1  110.3086410  1   51.5355490  1     4     3     2
  C     1.45325300  1  121.8759700  1  -25.6063100  1     5     4     3
  H     1.10665100  1  112.6281640  1 -151.0687790  1     1     2     3
  H     1.11835800  1  110.5103730  1 -117.8051590  1     1     2     7
  H     1.07557800  1  119.0544950  1 -179.9515540  1     2     1     3
  H     1.11832200  1  110.5454210  1  116.6571190  1     3     2     4
  H     1.10663900  1  112.6284620  1  117.8441560  1     3     2    10
  H     1.10666400  1  111.6648550  1  126.0565180  1     4     3     5
  H     1.11831000  1  105.7983060  1  114.3764890  1     4     3    12
  H     1.07556800  1  119.0708050  1  179.9958750  1     5     4     6
  H     1.10667800  1  112.6271280  1 -150.9709840  1     6     5     4
  H     1.11836200  1  110.5190740  1 -117.8130650  1     6     5    15