Adding the H_shift_cyclopentadiene family to the database. See ReactionMechanismGenerator/RMG-Java@b130d5b

This reaction family helps find the pathways leading to PAHs.

Author: connie

input/kinetics/families/H_shift_cyclopentadiene/groups.py

@@ -0,0 +1,41 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "H_shift_cyclopentadiene/groups"
+shortDesc = u""
+longDesc = u"""
+
+"""
+
+template(reactants=["cyclopentadiene"], products=["cyclopentadiene"], ownReverse=True)
+
+recipe(actions=[
+    ['BREAK_BOND', '*1', 'S', '*6'],
+    ['FORM_BOND', '*2', 'S', '*6'],
+    ['CHANGE_BOND', '*2', '-1', '*3'],
+    ['CHANGE_BOND', '*4', '-1', '*5'],
+    ['CHANGE_BOND', '*1', '1', '*5'],
+    ['CHANGE_BOND', '*4', '1', '*3'],
+])
+
+entry(
+    index = 1,
+    label = "cyclopentadiene",
+    group = 
+"""
+1 *1 C u0 {2,S} {5,S} {6,S}
+2 *2 C u0 {1,S} {3,D}
+3 *3 C u0 {2,D} {4,S}
+4 *4 C u0 {3,S} {5,D}
+5 *5 C u0 {1,S} {4,D}
+6 *6 H u0 {1,S}
+""",
+    kinetics = None,
+)
+
+tree(
+"""
+L1: cyclopentadiene
+"""
+)
+

input/kinetics/families/H_shift_cyclopentadiene/rules.py

@@ -0,0 +1,24 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "H_shift_cyclopentadiene/rules"
+shortDesc = u""
+longDesc = u"""
+
+"""
+entry(
+    index = 1,
+    label = "cyclopentadiene",
+    kinetics = ArrheniusEP(
+        A = (5.06e+07, 's^-1'),
+        n = 1.74,
+        alpha = 0,
+        E0 = (24.3, 'kcal/mol'),
+        Tmin = (300, 'K'),
+        Tmax = (1500, 'K'),
+    ),
+    rank = 4,
+    shortDesc = u"""AG Vandeputte, CBS-QB3""",
+    longDesc = """Rate taken from H shift in ethyleneCPD""",
+)
+

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

@@ -0,0 +1,9 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "H_shift_cyclopentadiene/training"
+shortDesc = u"Kinetics used to train group additivity values"
+longDesc = u"""
+Put kinetic parameters for reactions to use as a training set for fitting
+group additivity values in this file.
+"""

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

@@ -24,6 +24,7 @@
 'Disproportionation':True,
 'HO2_Elimination_from_PeroxyRadical':True,
 'H_Abstraction':True,
+'H_shift_cyclopentadiene':True,
 'Intra_Diels_alder':True,
 'Intra_Disproportionation':True,
 'Intra_RH_Add_Endocyclic':False,