Added a zero charge to carbenes in singlet_carbene_intra_disproportio…

…nation Forbidding a charged carbene such as in C[C-]=[N+]=O from reacting in the singlet_carbene_intra_disproportionation family. See #213.
ReactionMechanismGenerator · Sep 28, 2017 · 056ca9c · 056ca9c
1 parent f4872ba
commit 056ca9c
Showing 1 changed file with 12 additions and 12 deletions.
diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py
@@ -25,7 +25,7 @@
     label = "singletcarbene_CH",
     group=
     """
-    1 *1 C u0 p1 {2,[S,D]}
+    1 *1 C u0 p1 c0 {2,[S,D]}
     2 *2 C u0 {1,[S,D]} {3,S}
     3 *3 H u0 {2,S}
     """,
@@ -37,7 +37,7 @@
     label = "singletcarbene",
     group =
 """
-1 *1 C u0 p1
+1 *1 C u0 p1 c0
 """,
     kinetics = None,
     shortDesc = "",
@@ -73,7 +73,7 @@
 3 C u0 {2,S} {4,D}
 4 C u0 {3,D} {6,S}
 5 C u0 {2,D}
-6 *1 C u0 p1 {1,S} {4,S}
+6 *1 C u0 p1 c0 {1,S} {4,S}
 7 *3 H u0 {1,S}
 """,
     kinetics = None,
@@ -94,7 +94,7 @@
 3  C u0 {2,D} {4,S}
 4  C u0 {3,S} {5,D}
 5  C u0 {4,D} {6,S}
-6  *1 C u0 p1 {1,S} {5,S}
+6  *1 C u0 p1 c0 {1,S} {5,S}
 7 *3 H u0 {1,S}
 """,
     kinetics = None,
@@ -110,7 +110,7 @@
     label = "CsJ2-C",
     group =
 """
-1 *1 C u0 p1 {2,S}
+1 *1 C u0 p1 c0 {2,S}
 2 *2 C u0 {1,S} {3,S}
 3 *3 H u0 {2,S}
 """,
@@ -127,7 +127,7 @@
     label = "CdJ2=C",
     group =
 """
-1 *1 C u0 p1 {2,D}
+1 *1 C u0 p1 c0 {2,D}
 2 *2 C u0 {1,D} {3,S}
 3 *3 H u0 {2,S}
 """,
@@ -144,7 +144,7 @@
     label = "CdJ2",
     group =
 """
-1 *1 Cd u0 p1
+1 *1 Cd u0 p1 c0
 """,
     kinetics = None,
     shortDesc = "",
@@ -159,7 +159,7 @@
     label = "CsJ2H",
     group =
 """
-1 *1 Cs u0 p1 {2,S}
+1 *1 Cs u0 p1 c0 {2,S}
 2 H u0 {1,S}
 """,
     kinetics = None,
@@ -175,7 +175,7 @@
     label = "CsJ2C",
     group =
 """
-1 *1 Cs u0 p1 {2,S}
+1 *1 Cs u0 p1 c0 {2,S}
 2 C u0 {1,S}
 """,
     kinetics = None,
@@ -191,7 +191,7 @@
     label = "CsJ2(CsC)",
     group =
 """
-1 *1 Cs u0 p1 {2,S}
+1 *1 Cs u0 p1 c0 {2,S}
 2 Cs u0 {1,S} {3,S}
 3 C u0 {2,S}
 """,
@@ -208,7 +208,7 @@
     label = "CsJ2(C=C)",
     group =
 """
-1 *1 Cs u0 p1 {2,S}
+1 *1 Cs u0 p1 c0 {2,S}
 2 Cd u0 {1,S} {3,D}
 3 C u0 {2,D}
 """,
@@ -366,4 +366,4 @@
     L2: CH(C)C
     L2: CH=C
 """
-)
+)