Added NcNOO to forbidden structures

ReactionMechanismGenerator · May 18, 2023 · 4cfc73c · 4cfc73c
1 parent 244ea45
commit 4cfc73c
Showing 1 changed file with 17 additions and 0 deletions.
diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py
@@ -524,3 +524,20 @@
 CO binds in a monodentate configuration
 """,
 )
+
+entry(
+    label = "NcNOO",
+    molecule =
+"""
+1 N u0 p2 c-1 {2,D}
+2 N u0 p0 c+1 {1,D} {3,S} {4,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 O u0 p2 c0 {2,S} {3,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+A B2PLYP/aug-cc-pVTZ optimization gave a "chain" that can be represented as [N-]=[N+]=[O+][O-]
+instead of the cyclic structure [N-]=[N+]1OO1
+""",
+)