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Merge pull request #109 from ReactionMechanismGenerator/endocyclic
Intra_R_Add_Endocyclic training rates from Wang, Villano, and Dean http://pubs.acs.org/doi/abs/10.1021/jp511017z
2 parents 923d03a + 11eb325 commit 9fed87a

3 files changed

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‎input/kinetics/families/Intra_R_Add_Endocyclic/groups.py‎

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@@ -145,6 +145,36 @@
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kinetics = None,
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)
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entry(
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index = 180,
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label = "R4_Cs_RR_D",
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group =
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"""
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1 *1 Cs u1 {2,S}
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2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S}
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3 *2 Cd u0 {2,S} {4,D}
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4 *3 [Cd,Cdd] u0 {3,D}
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5 R u0 {2,S}
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6 R u0 {2,S}
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""",
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kinetics = None,
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)
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entry(
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index = 181,
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label = "R4_Cs_HH_D",
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group =
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"""
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1 *1 Cs u1 {2,S}
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2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S}
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3 *2 Cd u0 {2,S} {4,D}
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4 *3 [Cd,Cdd] u0 {3,D}
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5 H u0 {2,S}
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6 H u0 {2,S}
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""",
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kinetics = None,
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)
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entry(
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index = 12,
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label = "R4_S_T",
@@ -332,6 +362,78 @@
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""",
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)
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entry(
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index = 182,
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label = "R5_CsCs_RR_D",
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group =
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"""
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1 *1 Cs u1 {2,S}
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2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S}
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3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S}
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4 *2 Cd u0 {3,S} {5,D}
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5 *3 [Cd,Cdd] u0 {4,D}
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6 R u0 {2,S}
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7 R u0 {2,S}
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8 R u0 {3,S}
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9 R u0 {3,S}
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""",
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kinetics = None,
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longDesc =
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u"""
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The ring being formed has 5 carbon atoms.
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Starting at the radical site, the first two bonds are single, single.
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The multiple bond being attacked is a double bond (to another carbon).
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""",
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)
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entry(
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index = 183,
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label = "R5_CsCs_RH_D",
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group =
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"""
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1 *1 Cs u1 {2,S}
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2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S}
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3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S}
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4 *2 Cd u0 {3,S} {5,D}
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5 *3 [Cd,Cdd] u0 {4,D}
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6 R u0 {2,S}
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7 H u0 {2,S}
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8 R u0 {3,S}
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9 H u0 {3,S}
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""",
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kinetics = None,
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longDesc =
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u"""
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The ring being formed has 5 carbon atoms.
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Starting at the radical site, the first two bonds are single, single.
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The multiple bond being attacked is a double bond (to another carbon).
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""",
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)
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entry(
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index = 184,
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label = "R5_CsCs_HH_D",
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group =
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"""
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1 *1 Cs u1 {2,S}
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2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S}
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3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S}
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4 *2 Cd u0 {3,S} {5,D}
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5 *3 [Cd,Cdd] u0 {4,D}
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6 H u0 {2,S}
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7 H u0 {2,S}
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8 H u0 {3,S}
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9 H u0 {3,S}
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""",
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kinetics = None,
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longDesc =
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u"""
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The ring being formed has 5 carbon atoms.
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Starting at the radical site, the first two bonds are single, single.
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The multiple bond being attacked is a double bond (to another carbon).
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""",
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)
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entry(
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index = 29,
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label = "R5_SS_T",
@@ -885,6 +987,87 @@
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kinetics = None,
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)
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entry(
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index = 185,
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label = "R6_CsCsCs_RR_D",
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group =
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"""
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1 *1 Cs u1 {2,S}
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2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S}
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3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S}
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4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S}
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5 *2 Cd u0 {4,S} {6,D}
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6 *3 [Cd,Cdd] u0 {5,D}
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7 R u0 {2,S}
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8 R u0 {2,S}
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9 R u0 {3,S}
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10 R u0 {3,S}
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11 R u0 {4,S}
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12 R u0 {4,S}
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""",
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kinetics = None,
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longDesc =
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u"""
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The ring being formed has 6 carbon atoms.
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Starting at the radical site, the first two bonds are single, single.
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The multiple bond being attacked is a double bond (to another carbon).
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""",
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)
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entry(
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index = 186,
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label = "R6_CsCsCs_RH_D",
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group =
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"""
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1 *1 Cs u1 {2,S}
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2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S}
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3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S}
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4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S}
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5 *2 Cd u0 {4,S} {6,D}
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6 *3 [Cd,Cdd] u0 {5,D}
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7 R u0 {2,S}
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8 H u0 {2,S}
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9 R u0 {3,S}
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10 H u0 {3,S}
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11 R u0 {4,S}
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12 H u0 {4,S}
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""",
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kinetics = None,
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longDesc =
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u"""
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The ring being formed has 6 carbon atoms.
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Starting at the radical site, the first two bonds are single, single.
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The multiple bond being attacked is a double bond (to another carbon).
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""",
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)
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entry(
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index = 187,
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label = "R6_CsCsCs_HH_D",
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group =
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"""
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1 *1 Cs u1 {2,S}
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2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S}
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3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S}
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4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S}
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5 *2 Cd u0 {4,S} {6,D}
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6 *3 [Cd,Cdd] u0 {5,D}
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7 H u0 {2,S}
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8 H u0 {2,S}
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9 H u0 {3,S}
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10 H u0 {3,S}
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11 H u0 {4,S}
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12 H u0 {4,S}
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""",
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kinetics = None,
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longDesc =
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u"""
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The ring being formed has 6 carbon atoms.
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Starting at the radical site, the first two bonds are single, single.
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The multiple bond being attacked is a double bond (to another carbon).
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""",
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)
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entry(
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index = 64,
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label = "R6_SSS_T",
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L2: R4
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L3: R4_S
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L4: R4_S_D
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L5: R4_Cs_RR_D
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L6: R4_Cs_HH_D
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L4: R4_S_T
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L4: R4_S_CO
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L3: R4_D
@@ -2296,6 +2481,9 @@
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L2: R5
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L3: R5_SS
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L4: R5_SS_D
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L5: R5_CsCs_RR_D
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L6: R5_CsCs_RH_D
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L7: R5_CsCs_HH_D
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L4: R5_SS_T
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L4: R5_SS_CO
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L4: R5_SS_CS
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L5: R6_SSR
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L6: R6_SSS
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L7: R6_SSS_D
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L8: R6_CsCsCs_RR_D
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L9: R6_CsCsCs_RH_D
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L10: R6_CsCsCs_HH_D
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L7: R6_SSS_T
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L7: R6_SSS_CO
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L6: R6_SSM

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