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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
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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.
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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
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cpd_H_migration
This is an RMG class.
H-C1-C=C-C=C-1 <==> C1=C-C=C-C(-H)-1
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intra_OH_migration
This is an RMG class.
R*~~~~~~~O-OH <==> HOR~~~~~~~O*
Find all unique cases for ring sizes between 3 and 9.
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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.
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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.
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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.
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Intra_R_Add_Endocyclic_F
This is an RMG class.
*R~~~~~~~~R=R ==> R~~~~~~~~R*-R
|___________|
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Intra_R_Add_ExoTetCyclic_F
This is an RMG class.
*R~~~~~~~~R-R ==> R~~~~~~~~R + R*
|________|
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Intra_R_Add_Exocyclic_F
This is an RMG class.
*R~~~~~~~~R=R ==> R~~~~~~~~R-R*
|________|
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Intra_RH_Add_Exocyclic_F
This is an RMG class.
*R~~~~~~~~R=R ==> R~~~~~~~~R*-R
|___________|
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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.
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Retro_Ene
This is not an RMG class.
R-R-R-R=R ==> R=R + R=R-R
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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.
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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.
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r12_cycloaddition
This is an RMG class.
R--R
R=R + R: <== \ /
R
N.B.: only the reverse direction is available.
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r12_insertion_R
This is an RMG class.
X
|
X-P + R-R <== R-P-R
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r13_insertion_CO2
This is an RMG class.
O
||
O=C=O + R-R <== R-C-O-R
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r13_insertion_ROR
This is an RMG class.
R1-O-R2 + R=R <== R1-R-R-O-R2
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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.
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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
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ketoenol
This is an RMG class.
R=R-O-R <==> R-R-R=O
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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.
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R_Addition_COm3_R
This is an RMG class.
C#O + R* <== R-C*=O
N.B.: only the reverse direction is available.
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R_Addition_MultipleBond
This is an RMG class.
R=R + R* <== R*-R-R
N.B.: only the reverse direction is available.
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12_shift_S_F
This is an RMG class.
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12_shift_S_R
This is an RMG class.
C-S-R* <== *S-R-C
TODO: why not forward??
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r13_insertion_RSR
This is an RMG class.
R-S-R + R1=R2 <== R-R1-R2-S-R
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R_Addition_CSm_R
This is an RMG class.
C#S + R* <== R-C*=S
N.B.: only the reverse direction is available.
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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.
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r14_cyclic_birad_scission_R
This is an RMG class.
R1-R*~~~~~~R*-R2 <== R1=R~~~~~~R=R2
|______________|
(this one bond)
TODO forward?
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birad_recombination_F
This is an RMG class.
*R~~~~~~~~R* ==> R~~~~~~~~R
|________|
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birad_recombination_R
This is an RMG class.
*R~~~~~~~~R* <== R~~~~~~~~R
|________|
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Intra_disproportionation_F
This is an RMG class.
*R~~~~~R*-R-H ==> H-R~~~~~R=R
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Intra_disproportionation_R
This is an RMG class.
*R~~~~~R*-R-H <== H-R~~~~~R=R
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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.
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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.
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h2_elim
This is not an RMG class.
H H
| |
X - X ==> X=X + H2
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barrierless_saddle
This is not an RMG class.
R - R ==> R + R
Attempts to find a saddle point for a nominally barrierless reaction.