FCH3Cl TS 1     50 FCH3Cl TS 1

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

    

    #  Species Formula
    40 F-CH3-OH (-) TSCH4OF
    41 HOCH3F TS 2CH4OF
    42 OH(-) plus CH3F - HOCH3 plus F(-) TSCH4OF
    43 HF2 TSHF2
    44 FCH3F TS 1CH3F2
    45 EP(-) plus CH3O(-) TSC3H7O5P
    46 REP(-) plus CH3O(-) TSC5H9O6P
    47 HClH TSH2Cl
    48 CH3 plus FCl - CH3F plus Cl TSCH3FCl
    49 F - CH3 - Cl(-) TS, forward reactionCH3FCl
    50 FCH3Cl TS 1 CH3FCl
    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 TSC6H10
     9 hc8 - Cyclobutadiene plus ethylene TSC7H10


ΔHf: 20.1 kcal/mol,     REF: L. Goerigk and S. Grimme in J. Chem. Theory Comput. 2010, 6, 107-126. http://toc.uni-muenster.de/GMTKN/GMTKN24/BH76both.
  
 CHARGE=-1
      FCH3Cl TS 1
      h=20.11+"Cl(-) plus CH3F" hr=BH76
  F     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.97604700  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.08235500  1   86.7905890  1    0.0000000  0     2     1     0
  H     1.08236100  1   86.8157990  1  119.9912350  1     2     1     3
  H     1.08235300  1   86.7819080  1  119.9966490  1     2     1     4
 Cl     2.09851700  1   93.1944990  1 -179.9765090  1     2     5     1