diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 7cc996b8e7..7faabb7ca1 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -6426,18 +6426,83 @@ ) forbidden( - label = "H_mig_7_membered_ring_3_4", + label = "H_mig_7_membered_ring_neighbor_1_a", group = """ -1 R!H u0 {2,S} {7,S} -2 R!H u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} {9,S} -4 R!H u0 {3,S} {5,S} -5 R!H u0 {4,S} {6,S} -6 R!H u0 {5,S} {7,S} -7 R!H u0 {1,S} {6,S} {8,S} -8 *1 R!H u1 {7,S} -9 *3 H u0 {3,S} +1 *7 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *6 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *5 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *4 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]} +5 *2 R!H u0 {3,[S,D,T,B]} {7,S} {8,[S,D,T,B]} +6 *1 R!H u1 {4,[S,D,T,B]} +7 *3 H u0 {5,S} +8 R!H ux {5,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux {8,[S,D,T,B]} {4,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "H_mig_7_membered_ring_neighbor_1_b", + group = +""" +1 *6 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *5 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *4 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} +4 *2 R!H u0 {2,[S,D,T,B]} {6,S} {7,[S,D,T,B]} +5 *1 R!H u1 {3,[S,D,T,B]} +6 *3 H u0 {4,S} +7 R!H ux {4,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux {8,[S,D,T,B]} {3,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "H_mig_7_membered_ring_neighbor_2_a", + group = +""" +1 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *6 R!H ux {2,[S,D,T,B]} {10,[S,D,T,B]} {9,[S,D,T,B]} +5 *2 R!H u0 {3,[S,D,T,B]} {7,S} {8,[S,D,T,B]} +6 *1 R!H u1 {10,[S,D,T,B]} +7 *3 H u0 {5,S} +8 *5 R!H ux {5,[S,D,T,B]} {9,[S,D,T,B]} +9 *7 R!H ux {8,[S,D,T,B]} {4,[S,D,T,B]} +10 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "H_mig_7_membered_ring_neighbor_2_b", + group = +""" +1 *8 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *7 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *5 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *6 R!H ux {2,[S,D,T,B]} {10,[S,D,T,B]} {9,[S,D,T,B]} +5 *2 R!H u0 {3,[S,D,T,B]} {7,S} {8,[S,D,T,B]} +6 *1 R!H u1 {10,[S,D,T,B]} +7 *3 H u0 {5,S} +8 R!H ux {5,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux {8,[S,D,T,B]} {4,[S,D,T,B]} +10 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} """, shortDesc = u"""""", longDesc =