Skip to content

Commit f7aa4c9

Browse files
committed
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.
1 parent f4872ba commit f7aa4c9

File tree

1 file changed

+16
-3
lines changed
  • input/kinetics/families/Singlet_Carbene_Intra_Disproportionation

1 file changed

+16
-3
lines changed

input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py

Lines changed: 16 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -25,7 +25,7 @@
2525
label = "singletcarbene_CH",
2626
group=
2727
"""
28-
1 *1 C u0 p1 {2,[S,D]}
28+
1 *1 C u0 p1 c0 {2,[S,D]}
2929
2 *2 C u0 {1,[S,D]} {3,S}
3030
3 *3 H u0 {2,S}
3131
""",
@@ -37,7 +37,7 @@
3737
label = "singletcarbene",
3838
group =
3939
"""
40-
1 *1 C u0 p1
40+
1 *1 C u0 p1 c0
4141
""",
4242
kinetics = None,
4343
shortDesc = "",
@@ -366,4 +366,17 @@
366366
L2: CH(C)C
367367
L2: CH=C
368368
"""
369-
)
369+
)
370+
371+
forbidden(
372+
label = "charged_carbene",
373+
group =
374+
"""
375+
1 *1 C u0 p1 c-1
376+
""",
377+
shortDesc = u"""""",
378+
longDesc =
379+
u"""
380+
381+
""",
382+
)

0 commit comments

Comments
 (0)