From cb38c808d7bc4e2f6e40d062c1af18d1927ef8c2 Mon Sep 17 00:00:00 2001 From: KEHANG Date: Tue, 29 Sep 2015 13:42:14 -0400 Subject: [PATCH 1/3] Add forbidden group to R_Addtion_MultipleBond family Benzene double bond generally cannot react in R_Addition_MultipleBond family --- .../families/R_Addition_MultipleBond/groups.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index f5387ff825..08e6a5936e 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -17984,3 +17984,21 @@ """, ) +forbidden( + label = "benzene_doublebond", + group = +""" +1 *1 Cd u0 {2,D} {6,S} +2 *2 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + From 79b05d84c3fb0cc5044139f7780bee6538e9d69e Mon Sep 17 00:00:00 2001 From: KEHANG Date: Tue, 29 Sep 2015 13:39:53 -0400 Subject: [PATCH 2/3] Add forbidden groups to Diels_Alder_Addition family Benzene is generally not reactive as a diene or dienophile in Diels_Alder_Addition. --- .../families/Diels_alder_addition/groups.py | 180 +++++++++++++++++- 1 file changed, 178 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index 4ef76cdac7..cc04d24aab 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -23,7 +23,12 @@ entry( index = 1, label = "diene_out", - group = "OR{diene_unsub_unsub_out, diene_unsub_monosub_out, diene_unsub_disub_out, diene_monosub_monosub_out, diene_monosub_disub_out, diene_disub_disub_out, diene_5ring_out}", + group = """ +1 *3 Cd u0 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} +""", kinetics = None, ) @@ -1529,4 +1534,175 @@ u""" """, -) \ No newline at end of file +) + +forbidden( + label = "benzene_diene_partial1", + group = +""" +1 *3 Cd u0 {2,D} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_diene_partial2", + group = +""" +1 *5 Cd u0 {2,D} {6,S} +2 *6 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_diene1", + group = +""" +1 *3 Cd u0 {2,D} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_diene2", + group = +""" +1 *3 Cd u0 {2,D} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} +5 *8 Cd ux {4,S} {6,D} +6 *7 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_monoSub1", + group = +""" +1 *3 Cd u0 {2,D} {6,S} {7,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} {8,S} +5 *7 Cd ux {4,S} {6,D} +6 *8 Cd ux {5,D} {1,S} +7 H u0 {1,S} +8 *9 R ux {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_monoSub2", + group = +""" +1 *3 Cd u0 {2,D}, {5,S}, {6,S} +2 *4 Cd u0 {1,D}, {3,S} +3 *5 Cd u0 {2,S}, {4,D} +4 *6 Cd u0 {3,D}, {7,S}, {8,S} +5 H u0 {1,S} +6 *7 Cd ux {1,S} {8,D} +7 *8 R ux {4,S} +8 *9 Cd ux {4,S} {6,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_twoSub1", + group = +""" +1 *3 Cd u0 {2,D}, {5,S}, {6,S} +2 *4 Cd u0 {1,D}, {3,S} +3 *5 Cd u0 {2,S}, {4,D} +4 *6 Cd u0 {3,D}, {7,S}, {8,S} +5 H u0 {1,S} +6 *7 Cd ux {1,S} {8,D} +7 *8 R ux {4,S} +8 *9 Cd ux {4,S} {6,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_twoSub2", + group = +""" +1 *3 Cd u0 {2,D}, {5,S}, {6,S} +2 *4 Cd u0 {1,D}, {3,S} +3 *5 Cd u0 {2,S}, {4,D} +4 *6 Cd u0 {3,D}, {7,S}, {8,S} +5 H u0 {1,S} +6 *7 Cd ux {1,S} {8,D} +7 *8 R ux {4,S} +8 *9 Cd ux {4,S} {6,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + + +forbidden( + label = "benzene_ene", + group = +""" +1 *1 Cd u0 {2,D} {6,S} +2 *2 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) From 8e95f92a92d679bcc3e38f1778883d5834759ebe Mon Sep 17 00:00:00 2001 From: Connie Gao Date: Mon, 11 Jan 2016 16:19:58 -0500 Subject: [PATCH 3/3] Forbid benzene double bonds from reacting in 2+2_cycloaddition_Cd These reactions were the first to be added when generating a hexylbenzene pyrolysis mechanism. They are definitely meant for double bonds that don't have aromatic character. --- .../families/2+2_cycloaddition_Cd/groups.py | 36 +++++++++++++++++++ 1 file changed, 36 insertions(+) diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py index fc517415c9..5df088946f 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py @@ -1786,3 +1786,39 @@ """ ) + +forbidden( + label = "benzene_db", + group = +""" +1 *1 Cd u0 {2,D} {6,S} +2 *2 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""Benzene doublebond *1 *2""", + longDesc = +u""" +Banning the doublebond within Benzene from reacting in 2+2 cycloaddition. +""", +) + +forbidden( + label = "benzene_doublebond", + group = +""" +1 *3 Cd u0 {2,D} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""Benzene doublebond *3 *4""", + longDesc = +u""" +Banning the doublebond within Benzene from reacting in 2+2 cycloaddition. +""", +) \ No newline at end of file