Skip to content

Commit 7c27c09

Browse files
davidfarinajrdavidfarinajr
committed
added Singlet_Carbene_Intra_Disproportionation autotree groups and rules
1 parent 275b2ce commit 7c27c09

File tree

2 files changed

+312
-147
lines changed

2 files changed

+312
-147
lines changed

‎input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py‎

Lines changed: 100 additions & 145 deletions
Original file line numberDiff line numberDiff line change
@@ -2,16 +2,22 @@
22
# encoding: utf-8
33

44
name = "Singlet_Carbene_Intra_Disproportionation/groups"
5-
shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation"
6-
longDesc = u"""
5+
shortDesc = "Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation"
6+
longDesc = """
77
Reaction site *1 should always be a singlet in this family.
88
"""
99

10-
template(reactants=["singletcarbene_CH"], products=["CH_C_unsaturated"], ownReverse=False)
10+
template(reactants=["Root"], products=["CH_C_unsaturated"], ownReverse=False)
1111

1212
reverse = "SingletCarbenefromMultipleBond"
13-
1413
reversible = True
14+
15+
reactantNum = 1
16+
17+
productNum = 1
18+
19+
autoGenerated = True
20+
1521
recipe(actions=[
1622
['LOSE_PAIR', '*1', '1'],
1723
['FORM_BOND', '*1', 1, '*3'],
@@ -23,259 +29,208 @@
2329

2430
entry(
2531
index = 0,
26-
label = "singletcarbene_CH",
32+
label = "Root",
2733
group =
2834
"""
29-
1 *1 C u0 p1 c0 {2,[S,D]}
30-
2 *2 C u0 {1,[S,D]} {3,S}
31-
3 *3 H u0 {2,S}
35+
1 *2 C u0 {2,S} {3,[S,D]}
36+
2 *3 [H,F1s,Cl1s,Br1s] u0 {1,S}
37+
3 *1 C u0 p1 c0 {1,[S,D]}
3238
""",
3339
kinetics = None,
3440
)
3541

3642
entry(
3743
index = 1,
38-
label = "singletcarbene",
44+
label = "CCH",
3945
group =
4046
"""
41-
1 *1 C u0 p1 c0
47+
1 *2 C u0 {2,S} {3,[S,D]}
48+
2 *3 H u0 {1,S}
49+
3 *1 C u0 p1 c0 {1,[S,D]}
4250
""",
4351
kinetics = None,
4452
)
4553

4654
entry(
4755
index = 2,
48-
label = "CH",
56+
label = "CCH_Ext-3C-R_4R!H->Br",
4957
group =
5058
"""
51-
1 *2 C u0 {2,S}
52-
2 *3 H u0 {1,S}
59+
1 *2 C u0 {2,S} {3,[S,D]}
60+
2 *3 H u0 {1,S}
61+
3 *1 C u0 p1 c0 {1,[S,D]} {4,S}
62+
4 Br u0 {3,S}
5363
""",
5464
kinetics = None,
5565
)
5666

5767
entry(
5868
index = 3,
59-
label = "fulvene_backbone",
69+
label = "CCH_Ext-3C-R_N-4R!H->Br",
6070
group =
6171
"""
62-
1 *2 C u0 {2,S} {6,S} {7,S}
63-
2 C u0 {1,S} {3,S} {5,D}
64-
3 C u0 {2,S} {4,D}
65-
4 C u0 {3,D} {6,S}
66-
5 C u0 {2,D}
67-
6 *1 C u0 p1 c0 {1,S} {4,S}
68-
7 *3 H u0 {1,S}
72+
1 *2 C u0 {2,S} {3,[S,D]}
73+
2 *3 H u0 {1,S}
74+
3 *1 C u0 p1 c0 {1,[S,D]} {4,[S,D,T,B,Q]}
75+
4 [C,O,Si,S,N,P,F,I,Cl] ux {3,[S,D,T,B,Q]}
6976
""",
7077
kinetics = None,
7178
)
7279

7380
entry(
7481
index = 4,
75-
label = "benzene_backbone",
82+
label = "CCH_Ext-3C-R_N-4R!H->Br_4CClFINOPSSi->F",
7683
group =
7784
"""
78-
1 *2 C u0 {2,S} {6,S} {7,S}
79-
2 C u0 {1,S} {3,D}
80-
3 C u0 {2,D} {4,S}
81-
4 C u0 {3,S} {5,D}
82-
5 C u0 {4,D} {6,S}
83-
6 *1 C u0 p1 c0 {1,S} {5,S}
84-
7 *3 H u0 {1,S}
85+
1 *2 C u0 {2,S} {3,S}
86+
2 *3 H u0 r0 {1,S}
87+
3 *1 C u0 p1 c0 {1,S} {4,[S,D,T,B,Q]}
88+
4 F ux {3,[S,D,T,B,Q]}
8589
""",
8690
kinetics = None,
8791
)
8892

8993
entry(
9094
index = 5,
91-
label = "CsJ2-C",
95+
label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F",
9296
group =
9397
"""
94-
1 *1 C u0 p1 c0 {2,S}
95-
2 *2 C u0 {1,S} {3,S}
96-
3 *3 H u0 {2,S}
98+
1 *2 C u0 {2,S} {3,[S,D]}
99+
2 *3 H u0 {1,S}
100+
3 *1 C u0 p1 c0 {1,[S,D]} {4,S}
101+
4 [C,Cl] u0 {3,S}
97102
""",
98103
kinetics = None,
99104
)
100105

101106
entry(
102107
index = 6,
103-
label = "CdJ2=C",
108+
label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing",
104109
group =
105110
"""
106-
1 *1 C u0 p1 c0 {2,D}
107-
2 *2 C u0 {1,D} {3,S}
108-
3 *3 H u0 {2,S}
111+
1 *2 C u0 r1 {2,S} {3,[S,D]}
112+
2 *3 H u0 {1,S}
113+
3 *1 C u0 p1 c0 {1,[S,D]} {4,S}
114+
4 C u0 {3,S}
109115
""",
110116
kinetics = None,
111117
)
112118

113119
entry(
114120
index = 7,
115-
label = "CdJ2",
121+
label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C",
116122
group =
117123
"""
118-
1 *1 C2d u0 p1 c0
124+
1 *2 C u0 r1 {2,S} {3,[S,D]} {5,S}
125+
2 *3 H u0 {1,S}
126+
3 *1 C u0 p1 c0 {1,[S,D]} {4,S}
127+
4 C u0 {3,S}
128+
5 C u0 {1,S}
119129
""",
120130
kinetics = None,
121131
)
122132

123133
entry(
124134
index = 8,
125-
label = "CsJ2H",
135+
label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C_Ext-5R!H-R_Ext-5R!H-R",
126136
group =
127137
"""
128-
1 *1 C2s u0 p1 c0 {2,S}
129-
2 H u0 {1,S}
138+
1 *2 C u0 r1 {2,S} {3,[S,D]} {5,S}
139+
2 *3 H u0 {1,S}
140+
3 *1 C u0 p1 c0 r1 {1,[S,D]} {4,S}
141+
4 C u0 r1 {3,S}
142+
5 C u0 r1 {1,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]}
143+
6 R!H ux {5,[S,D,T,B,Q]}
144+
7 R!H ux {5,[S,D,T,B,Q]}
130145
""",
131146
kinetics = None,
132147
)
133148

134149
entry(
135150
index = 9,
136-
label = "CsJ2C",
151+
label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C",
137152
group =
138153
"""
139-
1 *1 C2s u0 p1 c0 {2,S}
140-
2 C u0 {1,S}
154+
1 *2 C u0 r1 {2,S} {3,[S,D]} {5,[B,D,T,Q]}
155+
2 *3 H u0 {1,S}
156+
3 *1 C u0 p1 c0 {1,[S,D]} {4,S}
157+
4 C u0 {3,S}
158+
5 C u0 {1,[B,D,T,Q]}
141159
""",
142160
kinetics = None,
143161
)
144162

145163
entry(
146164
index = 10,
147-
label = "CsJ2(CsC)",
165+
label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Sp-6R!H-4CCl",
148166
group =
149167
"""
150-
1 *1 C2s u0 p1 c0 {2,S}
151-
2 Cs u0 {1,S} {3,S}
152-
3 C u0 {2,S}
168+
1 *2 C u0 r1 {2,S} {3,[S,D]} {5,D}
169+
2 *3 H u0 {1,S}
170+
3 *1 C u0 p1 c0 r1 {1,[S,D]} {4,S}
171+
4 C u0 r1 {3,S} {6,S}
172+
5 C u0 r1 {1,D}
173+
6 C u0 r1 {4,S}
153174
""",
154175
kinetics = None,
155176
)
156177

157178
entry(
158179
index = 11,
159-
label = "CsJ2(C=C)",
180+
label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_N-Sp-6R!H-4CCl",
160181
group =
161182
"""
162-
1 *1 C2s u0 p1 c0 {2,S}
163-
2 Cd u0 {1,S} {3,D}
164-
3 C u0 {2,D}
183+
1 *2 C u0 r1 {2,S} {3,[S,D]} {5,D}
184+
2 *3 H u0 {1,S}
185+
3 *1 C u0 p1 c0 r1 {1,[S,D]} {4,S}
186+
4 C u0 r1 {3,S} {6,[B,D,T,Q]}
187+
5 C u0 r1 {1,D}
188+
6 C u0 r1 {4,[B,D,T,Q]}
165189
""",
166190
kinetics = None,
167191
)
168192

169193
entry(
170194
index = 12,
171-
label = "CdH2",
195+
label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing",
172196
group =
173197
"""
174-
1 *2 Cd u0 {2,S} {3,S}
175-
2 *3 H u0 {1,S}
176-
3 H u0 {1,S}
198+
1 *2 C u0 r0 {2,S} {3,[S,D]}
199+
2 *3 H u0 {1,S}
200+
3 *1 C u0 p1 c0 {1,[S,D]} {4,S}
201+
4 [C,Cl] u0 {3,S}
177202
""",
178203
kinetics = None,
179204
)
180205

181206
entry(
182207
index = 13,
183-
label = "CdHC",
208+
label = "CCY",
184209
group =
185210
"""
186-
1 *2 Cd u0 {2,S} {3,S}
187-
2 *3 H u0 {1,S}
188-
3 C u0 {1,S}
189-
""",
190-
kinetics = None,
191-
)
192-
193-
entry(
194-
index = 14,
195-
label = "CH3",
196-
group =
197-
"""
198-
1 *2 Cs u0 {2,S} {3,S} {4,S}
199-
2 *3 H u0 {1,S}
200-
3 H u0 {1,S}
201-
4 H u0 {1,S}
202-
""",
203-
kinetics = None,
204-
)
205-
206-
entry(
207-
index = 15,
208-
label = "CH2(C)",
209-
group =
210-
"""
211-
1 *2 Cs u0 {2,S} {3,S} {4,S}
212-
2 *3 H u0 {1,S}
213-
3 H u0 {1,S}
214-
4 C u0 {1,S}
215-
""",
216-
kinetics = None,
217-
)
218-
219-
entry(
220-
index = 16,
221-
label = "CH2(C=C)",
222-
group =
223-
"""
224-
1 *2 Cs u0 {2,S} {3,S} {4,S}
225-
2 *3 H u0 {1,S}
226-
3 H u0 {1,S}
227-
4 Cd u0 {1,S} {5,D}
228-
5 C u0 {4,D}
229-
""",
230-
kinetics = None,
231-
)
232-
233-
entry(
234-
index = 17,
235-
label = "CH(C)C",
236-
group =
237-
"""
238-
1 *2 Cs u0 {2,S} {3,S} {4,S}
239-
2 *3 H u0 {1,S}
240-
3 C u0 {1,S}
241-
4 C u0 {1,S}
242-
""",
243-
kinetics = None,
244-
)
245-
246-
entry(
247-
index = 18,
248-
label = "CH=C",
249-
group =
250-
"""
251-
1 *2 Cd u0 {2,S} {3,D}
252-
2 *3 H u0 {1,S}
253-
3 C u0 {1,D}
211+
1 *2 C u0 {2,S} {3,[S,D]}
212+
2 *3 [F1s,Cl1s,Br1s] u0 {1,S}
213+
3 *1 C u0 p1 c0 {1,[S,D]}
254214
""",
255215
kinetics = None,
256216
)
257217

258218
tree(
259219
"""
260-
L1: singletcarbene_CH
261-
L2: fulvene_backbone
262-
L2: benzene_backbone
263-
L2: CsJ2-C
264-
L2: CdJ2=C
265-
L1: singletcarbene
266-
L2: CdJ2
267-
L2: CsJ2H
268-
L2: CsJ2C
269-
L3: CsJ2(CsC)
270-
L3: CsJ2(C=C)
271-
L1: CH
272-
L2: CdH2
273-
L2: CdHC
274-
L2: CH3
275-
L2: CH2(C)
276-
L3: CH2(C=C)
277-
L2: CH(C)C
278-
L2: CH=C
220+
L1: Root
221+
L2: CCH
222+
L3: CCH_Ext-3C-R_4R!H->Br
223+
L3: CCH_Ext-3C-R_N-4R!H->Br
224+
L4: CCH_Ext-3C-R_N-4R!H->Br_4CClFINOPSSi->F
225+
L4: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F
226+
L5: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing
227+
L6: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C
228+
L7: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C_Ext-5R!H-R_Ext-5R!H-R
229+
L6: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C
230+
L7: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Sp-6R!H-4CCl
231+
L7: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_N-Sp-6R!H-4CCl
232+
L5: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing
233+
L2: CCY
279234
"""
280235
)
281236

0 commit comments

Comments
 (0)