EP(-) plus CH3O(-) TS     45 EP(-) plus CH3O(-) TS

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

    

    #  Species Formula
    35 N2OH TSHN2O
    36 1b Nitrous oxide and acetylene TSC2H2N2O
    37 1a Nitrous oxide and ethylene TSC2H4N2O
    38 H plus HF - HF plus H TSH2F
    39 H plus FCH3 - HF plus CH3 TSCH4F
    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(-) TS C3H7O5P
    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 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


ΔHf: 87.2 kcal/mol,     REF: Lopez, X., Dejaegere, A., Leclerc, F., York, D. M., Karplus, M., "Nucleophilic Attack on Phosphate Diesters: A Density Functional Study of In-Line Reactivity in Dianionic, Monoanionic, and Neutral Systems" J. Phys. Chem. B, 2006, 110, 11
  
 CHARGE=-2
      EP(-) plus CH3O(-) TS
      h=87.17+"EP- (Ethylene phosphate anion)"+"CH3O(-)" hr=ldly2006
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.55450000  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.39875400  1  108.7017880  1    0.0000000  0     1     2     0
  O     1.44237800  1  108.5639610  1   -0.3771330  1     2     1     3
  P     1.65223900  1  115.3917660  1    1.1957510  1     4     2     1
  O     1.49979500  1  114.6058700  1  103.6238650  1     5     4     2
  O     1.49690000  1  115.1917290  1  149.9609870  1     5     4     6
  H     1.10621000  1  111.9947660  1 -118.9764750  1     1     2     3
  H     1.09986600  1  112.6297130  1 -117.7378480  1     2     1     4
  O     2.14161300  1  162.2407360  1 -173.1055030  1     4     2     5
  C     1.35185900  1  102.4623260  1  -64.6152910  1    10     4     2
  H     1.11207100  1  109.3174870  1  162.1587570  1    11    10     4
  H     1.10331600  1  112.8960450  1  119.2777280  1    11    10    12
  H     1.10691900  1  112.0122450  1  121.9812980  1    11    10    13
  H     1.10623100  1  111.9719850  1 -122.2249660  1     1     2     8
  H     1.09981200  1  112.6252570  1 -124.0123950  1     2     1     9