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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.
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  • input/kinetics/families/2+2_cycloaddition_Cd

input/kinetics/families/2+2_cycloaddition_Cd/groups.py

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@@ -1786,3 +1786,39 @@
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"""
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)
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forbidden(
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label = "benzene_db",
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group =
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"""
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1 *1 Cd u0 {2,D} {6,S}
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2 *2 Cd u0 {1,D} {3,S}
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3 Cd ux {2,S} {4,D}
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4 Cd ux {3,D} {5,S}
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5 Cd ux {4,S} {6,D}
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6 Cd ux {5,D} {1,S}
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""",
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shortDesc = u"""Benzene doublebond *1 *2""",
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longDesc =
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u"""
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Banning the doublebond within Benzene from reacting in 2+2 cycloaddition.
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""",
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)
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forbidden(
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label = "benzene_doublebond",
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group =
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"""
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1 *3 Cd u0 {2,D} {6,S}
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2 *4 Cd u0 {1,D} {3,S}
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3 Cd ux {2,S} {4,D}
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4 Cd ux {3,D} {5,S}
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5 Cd ux {4,S} {6,D}
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6 Cd ux {5,D} {1,S}
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""",
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shortDesc = u"""Benzene doublebond *3 *4""",
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longDesc =
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u"""
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Banning the doublebond within Benzene from reacting in 2+2 cycloaddition.
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""",
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)

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