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Judit Zádor edited this page Jun 16, 2024 · 2 revisions

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  • intra_H_migration

      This is an RMG class.

  H-R~~~~~~~R* <==> R*~~~~~~~R-H

  Find all unique cases for ring sizes between 3 and 9. Works in both directions.
  H is moved to
  * radical site
  * multiple bond
  * lone pair

  • intra_H_migration_suprafacial

      This is a special case of H migration reactions over a double bond 
  (keto-enol type) that proceeds through a suprafacial instead of the
  common antrafacial TS.

  • intra_R_migration

      This is an class that covers several RMG classes.
  
  R cannot be an H, this is already taken care of in the intra_H_migration
  
  currently it moves atoms to radical sites only

  • cpd_H_migration

      This is an RMG class.

  H-C1-C=C-C=C-1 <==> C1=C-C=C-C(-H)-1

  • intra_OH_migration

      This is an RMG class.

  R*~~~~~~~O-OH <==> HOR~~~~~~~O*

  Find all unique cases for ring sizes between 3 and 9.

  • Intra_RH_Add_Endocyclic_F

      This is an RMG class.

                            H
                            | 
  H-R~~~~~~~R=R ==> R~~~~~~~R-R
                    |         |
                     ---------

  Find all unique cases for ring sizes between 3 and 9. This is for the forward direction.

  • Intra_RH_Add_Endocyclic_R

      This is an RMG class.

          H
          | 
  R~~~~~~~R-R ==> H-R~~~~~~~R=R
  |         |
   ---------

  Find all unique cases for ring sizes between 3 and 9. This is for the reverse direction.

  • Cyclic_Ether_Formation

      This is an RMG class.

  R*~~~~~~~O-OR ==> R~~~~~~~O + OR
                    |_______|

  Find all unique cases for ring sizes between 3 and 9. The OR groups are not counted in the cycle size but have to be there.
  Only the forward direction is included.

  • Intra_R_Add_Endocyclic_F

     This is an RMG class.

  *R~~~~~~~~R=R ==> R~~~~~~~~R*-R
                    |___________|

  • Intra_R_Add_ExoTetCyclic_F

      This is an RMG class.

  *R~~~~~~~~R-R ==> R~~~~~~~~R + R*
                    |________|

  • Intra_R_Add_Exocyclic_F

      This is an RMG class.

  *R~~~~~~~~R=R ==> R~~~~~~~~R-R*
                    |________|

  • Intra_RH_Add_Exocyclic_F

      This is an RMG class.

  *R~~~~~~~~R=R ==> R~~~~~~~~R*-R
                    |___________|

  • Intra_RH_Add_Exocyclic_R

      This is an RMG class.

                              H
                              | 
  H-R~~~~~~~R=R <== R~~~~~~~R-R
                    |_______|

  Find all unique cases for ring sizes between 3 and 9. This is for the reverse direction.

  • Retro_Ene

      This is not an RMG class.

  R-R-R-R=R ==> R=R + R=R-R

  • Korcek_step2

      Generalized Korcek step 
  
  The 4 membered ring equals a 2,2 cycloaddition and is not considered here (no H shift involved)
  
  The 5 membered ring proceeds through a 6 membered transition state (including a 1,2 H migration):

      --O--O--
     |        |
  HO-C---C----C-R  ==> RCOOH + R3CC(R)O
     |  / \   |
     R R   R  R

  6-membered ring: TODO

  Only the forward direction is included.

  • r22_cycloaddition

      This is an RMG class.

  R      R         R---R
  ||  +  ||  <==   |   |
  R      R         R---R

  N.B.: only the reverse direction is available. Also, the 3 related RMG classes are treated as one.

  • r12_cycloaddition

      This is an RMG class.

                 R--R
  R=R + R: <==   \  /
                  R 

  N.B.: only the reverse direction is available.

  • r12_insertion_R

      This is an RMG class.

                    X
                    |
  X-P + R-R <==   R-P-R

  • r13_insertion_CO2

      This is an RMG class.

                    O
                    ||
  O=C=O + R-R <== R-C-O-R

  • r13_insertion_ROR

      This is an RMG class.

  R1-O-R2 + R=R <== R1-R-R-O-R2

  • Diels_alder_addition

      This is an RMG class.

    R                  R
  //                 /   \
  R       R         R     R
  |  +    ||  <==   ||    |
  R       R         R     R
   \\                \   /
     R                 R

  N.B.: only the reverse direction is available.

  • Intra_Diels_alder_R

      This is an RMG class.
  TODO it seems like this is the forward reaction, but the naming is confusing.

                       C
                      / \\
                     C   C
  C=C-C=C~~~C=C <==  |   |
                     C   C
                      \ //
                        C

  • ketoenol

      This is an RMG class.

  R=R-O-R <==> R-R-R=O

  • HO2_Elimination_from_PeroxyRadical

      This is an RMG class.

  H-R-R-O-O* ==> R=R + HO2

  N.B.: only the forward direction is available.

  • R_Addition_COm3_R

      This is an RMG class.

  C#O + R* <== R-C*=O

  N.B.: only the reverse direction is available.

  • R_Addition_MultipleBond

      This is an RMG class.

  R=R + R* <== R*-R-R

  N.B.: only the reverse direction is available.

  • 12_shift_S_F

      This is an RMG class.

  • 12_shift_S_R

      This is an RMG class.

  C-S-R* <== *S-R-C

  TODO: why not forward??

  • r13_insertion_RSR

      This is an RMG class.

  R-S-R + R1=R2 <== R-R1-R2-S-R

  • R_Addition_CSm_R

      This is an RMG class.

  C#S + R* <== R-C*=S

  N.B.: only the reverse direction is available.

  • r14_birad_scission

      This is an RMG class.

  It is now renamed to 1,4_Linear_birad_scission on the RMG website,

  *R-R-R-R* ==> R=R + R=R

  Problematic reaction because of the biradical character.

  • r14_cyclic_birad_scission_R

      This is an RMG class.

  R1-R*~~~~~~R*-R2   <==  R1=R~~~~~~R=R2
  |______________|
  (this one bond)

  TODO forward?

  • birad_recombination_F

      This is an RMG class.

  *R~~~~~~~~R* ==> R~~~~~~~~R
                   |________|

  • birad_recombination_R

      This is an RMG class.

  *R~~~~~~~~R* <== R~~~~~~~~R
                   |________|

  • Intra_disproportionation_F

      This is an RMG class.

  *R~~~~~R*-R-H ==> H-R~~~~~R=R

  • Intra_disproportionation_R

      This is an RMG class.

  *R~~~~~R*-R-H <== H-R~~~~~R=R

  • bimol_disproportionation_R

      This is not an RMG class.
    X                  X
    |                  |
  R=R  *R*-R-H <== H-R-R-R=R
    |   |              | | 
    Y   Z              Y Z

  Like Intra_disproportionation_R, but the proximity of the two radicals leads to a bond breaking, and the formation of a double radical.

  • beta_delta

      This is not an RMG class.

  A*-B-C-D-E ==> A=B + C=D + E* 

  It is the parallel breaking of not just the beta but also of the gamma bond, resulting in two unsaturated bonds and a radical.

  • h2_elim

      This is not an RMG class.


  H   H
  |   |
  X - X ==> X=X  + H2

  • barrierless_saddle

      This is not an RMG class.

  R - R ==> R + R

  Attempts to find a saddle point for a nominally barrierless reaction.
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