Forbid a charged carbene in singlet_carbene_intra_disproportionation

Forbidding a charged carbene such as in C[C-]=[N+]=O from reacting in the singlet_carbene_intra_disproportionation family. See #213.
ReactionMechanismGenerator · Sep 11, 2017 · 55350e4 · 55350e4
1 parent f4872ba
commit 55350e4
Showing 1 changed file with 15 additions and 2 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}
     """,
@@ -366,4 +366,17 @@
     L2: CH(C)C
     L2: CH=C
 """
-)
+)
+
+forbidden(
+    label = "charged_carbene",
+    group =
+"""
+1 *1 C u0 p1 c-1
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+
+""",
+)