Added training reactions for H-abstraction from benzylic site of ethyl- and isopropyl-benzene by chlorine.

Kinetics taken from adjusted Cl+Toluene rate.

Author: Buras

input/kinetics/families/H_Abstraction/training/dictionary.txt

@@ -3038,3 +3038,86 @@ multiplicity 2
 10    H u0 p0 c0 {4,S}
 11    H u0 p0 c0 {5,S}
 
+C8H10
+1  *1 C u0 p0 c0 {2,S} {8,S} {9,S} {16,S}
+2     C u0 p0 c0 {1,S} {3,B} {4,B}
+3     C u0 p0 c0 {2,B} {5,B} {11,S}
+4     C u0 p0 c0 {2,B} {7,B} {15,S}
+5     C u0 p0 c0 {3,B} {6,B} {12,S}
+6     C u0 p0 c0 {5,B} {7,B} {13,S}
+7     C u0 p0 c0 {4,B} {6,B} {14,S}
+8  *2 H u0 p0 c0 {1,S}
+9     H u0 p0 c0 {1,S}
+10    H u0 p0 c0 {16,S}
+11    H u0 p0 c0 {3,S}
+12    H u0 p0 c0 {5,S}
+13    H u0 p0 c0 {6,S}
+14    H u0 p0 c0 {7,S}
+15    H u0 p0 c0 {4,S}
+16    C u0 p0 c0 {1,S} {10,S} {17,S} {18,S}
+17    H u0 p0 c0 {16,S}
+18    H u0 p0 c0 {16,S}
+
+C8H9
+1  *3 C u1 p0 c0 {2,S} {8,S} {15,S}
+2     C u0 p0 c0 {1,S} {3,B} {4,B}
+3     C u0 p0 c0 {2,B} {5,B} {10,S}
+4     C u0 p0 c0 {2,B} {7,B} {14,S}
+5     C u0 p0 c0 {3,B} {6,B} {11,S}
+6     C u0 p0 c0 {5,B} {7,B} {12,S}
+7     C u0 p0 c0 {4,B} {6,B} {13,S}
+8     H u0 p0 c0 {1,S}
+9    H u0 p0 c0 {15,S}
+10    H u0 p0 c0 {3,S}
+11    H u0 p0 c0 {5,S}
+12    H u0 p0 c0 {6,S}
+13    H u0 p0 c0 {7,S}
+14    H u0 p0 c0 {4,S}
+15    C u0 p0 c0 {1,S} {9,S} {16,S} {17,S}
+16    H u0 p0 c0 {15,S}
+17    H u0 p0 c0 {15,S}
+
+C9H12
+1  C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S}
+3  C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
+4  C u0 p0 c0 {2,S} {5,B} {9,B}
+5  C u0 p0 c0 {4,B} {6,B} {17,S}
+6  C u0 p0 c0 {5,B} {7,B} {18,S}
+7  C u0 p0 c0 {6,B} {8,B} {19,S}
+8  C u0 p0 c0 {7,B} {9,B} {20,S}
+9  C u0 p0 c0 {4,B} {8,B} {21,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 *2 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {3,S}
+17 H u0 p0 c0 {5,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {7,S}
+20 H u0 p0 c0 {8,S}
+21 H u0 p0 c0 {9,S}
+
+C9H11
+1  C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+2 *3 C u1 p0 c0 {1,S} {3,S} {4,S}
+3  C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
+4  C u0 p0 c0 {2,S} {5,B} {9,B}
+5  C u0 p0 c0 {4,B} {6,B} {16,S}
+6  C u0 p0 c0 {5,B} {7,B} {17,S}
+7  C u0 p0 c0 {6,B} {8,B} {18,S}
+8  C u0 p0 c0 {7,B} {9,B} {19,S}
+9  C u0 p0 c0 {4,B} {8,B} {20,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {8,S}
+20 H u0 p0 c0 {9,S}

input/kinetics/families/H_Abstraction/training/reactions.py

@@ -3712,3 +3712,45 @@
 """,
 )
 
+entry(
+    index = 1274,
+    label = "Cl + C8H10 <=> HCl + C8H9",
+    degeneracy = 2,
+    kinetics = Arrhenius(
+        A = (1.06e-12, 'cm^3/(molecule*s)'),
+        n = 1.073,
+        Ea = (6406.3, 'J/mol'),
+        T0 = (1, 'K'),
+    ),
+    rank = 3,
+    shortDesc = u"""Cl + C6H5CH2CH3 <=> HCl + C6H5CHCH3""",
+    longDesc = 
+u"""
+DFT study on the abstraction and addition of Cl atom with toluene 
+Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 
+Theoretical predictions from 298-1000 K, agrees well with 298 K experiments
+A-factor multiplied by 2/3 to account for different degeneracy of ethylbenzene vs. toluene
+""",
+)
+
+entry(
+    index = 1275,
+    label = "Cl + C9H12 <=> HCl + C9H11",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (5.3e-13, 'cm^3/(molecule*s)'),
+        n = 1.073,
+        Ea = (6406.3, 'J/mol'),
+        T0 = (1, 'K'),
+    ),
+    rank = 3,
+    shortDesc = u"""Cl + C6H5CH(CH3)CH3 <=> HCl + C6H5C(CH3)CH3""",
+    longDesc = 
+u"""
+DFT study on the abstraction and addition of Cl atom with toluene 
+Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 
+Theoretical predictions from 298-1000 K, agrees well with 298 K experiments
+A-factor multiplied by 1/3 to account for different degeneracy of isopropylbenzene vs. toluene
+""",
+)
+