added strained fused rings to ForbiddenStructures

ReactionMechanismGenerator · Aug 29, 2023 · 4e8739c · 4e8739c
1 parent 1e8c73f
commit 4e8739c
Showing 1 changed file with 56 additions and 0 deletions.
diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py
@@ -524,3 +524,59 @@
 CO binds in a monodentate configuration
 """,
 )
+
+entry(
+    label = "INDENYL_ADD",
+    species =
+"""
+multiplicity 2
+1  C u0 p0 c0 {2,S} {6,S} {7,S} {10,S}
+2  C u0 p0 c0 {1,S} {5,S} {8,S} {11,S}
+3  C u0 p0 c0 {4,S} {5,S} {6,D}
+4  C u0 p0 c0 {3,S} {7,D} {9,S}
+5  C u1 p0 c0 {2,S} {3,S} {13,S}
+6  C u0 p0 c0 {1,S} {3,D} {12,S}
+7  C u0 p0 c0 {1,S} {4,D} {14,S}
+8  C u0 p0 c0 {2,S} {9,D} {15,S}
+9  C u0 p0 c0 {4,S} {8,D} {16,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""Strained fused ring from 2-butylfuran model
+""",
+)
+
+entry(
+    label = "INDENYL_ADD4",
+    species =
+"""
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {7,S} {10,S}
+2  C u0 p0 c0 {1,S} {5,S} {6,S} {11,S}
+3  C u0 p0 c0 {1,S} {4,S} {5,D}
+4  C u0 p0 c0 {3,S} {6,D} {8,S}
+5  C u0 p0 c0 {2,S} {3,D} {13,S}
+6  C u0 p0 c0 {2,S} {4,D} {12,S}
+7  C u0 p0 c0 {1,S} {9,D} {14,S}
+8  C u1 p0 c0 {4,S} {9,S} {15,S}
+9  C u0 p0 c0 {7,D} {8,S} {16,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""Strained fused ring from 2-butylfuran model
+""",
+)