Skip to content

Commit dcb0960

Browse files
davidfarinajrdavidfarinajr
committed
autogenerated halocarbene_recombination tree
1 parent e22227a commit dcb0960

File tree

2 files changed

+607
-45
lines changed

2 files changed

+607
-45
lines changed

‎input/kinetics/families/halocarbene_recombination/groups.py‎

Lines changed: 260 additions & 43 deletions
Original file line numberDiff line numberDiff line change
@@ -13,14 +13,17 @@
1313
Y = F,Cl,Br,I
1414
"""
1515

16-
template(reactants=["carbene"], products=["radical"], ownReverse=False)
16+
template(reactants=["Root"], products=["radical"], ownReverse=False)
1717

1818
reverse = "Bond_Dissociation"
19-
2019
reversible = True
20+
2121
reactantNum = 2
22+
2223
productNum = 1
2324

25+
autoGenerated = True
26+
2427
recipe(actions=[
2528
['LOSE_RADICAL', '*1', '1'],
2629
['LOSE_PAIR', '*2', '1'],
@@ -30,104 +33,318 @@
3033

3134
entry(
3235
index = 0,
33-
label = "carbene",
36+
label = "Root",
3437
group =
3538
"""
36-
1 *1 R u1 px
37-
2 *2 C2s u0 p1 {3,S}
38-
3 Val7 u0 p3 {2,S}
39+
1 *2 C2s u0 p1 {2,S}
40+
2 [F1s,Cl1s,Br1s] u0 p3 {1,S}
41+
3 *1 R u1
3942
""",
4043
kinetics = None,
4144
)
4245

4346
entry(
4447
index = 1,
45-
label = "CF",
48+
label = "Root_3R->H",
4649
group =
4750
"""
48-
1 *1 R u1 px
49-
2 *2 C2s u0 p1 {3,S}
50-
3 F1s u0 p3 {2,S}
51+
1 *2 C2s u0 p1 {2,S}
52+
2 [F1s,Cl1s,Br1s] u0 p3 {1,S}
53+
3 *1 H u1
5154
""",
5255
kinetics = None,
5356
)
5457

55-
5658
entry(
5759
index = 2,
58-
label = "CF2",
60+
label = "Root_3R->H_2Br1sCl1sF1s->F1s",
5961
group =
6062
"""
61-
1 *1 R u1 px
62-
2 *2 C2s u0 p1 {3,S} {4,S}
63-
3 F1s u0 p3 {2,S}
64-
4 F1s u0 p3 {2,S}
63+
1 *2 C2s u0 p1 {2,S}
64+
2 F1s u0 p3 {1,S}
65+
3 *1 H u1
6566
""",
6667
kinetics = None,
6768
)
6869

6970
entry(
7071
index = 3,
71-
label = "CCl",
72+
label = "Root_3R->H_N-2Br1sCl1sF1s->F1s",
7273
group =
7374
"""
74-
1 *1 R u1 px
75-
2 *2 C2s u0 p1 {3,S}
76-
3 Cl1s u0 p3 {2,S}
75+
1 *2 C2s u0 p1 {2,S}
76+
2 Cl1s u0 p3 {1,S}
77+
3 *1 H u1
7778
""",
7879
kinetics = None,
7980
)
8081

81-
8282
entry(
8383
index = 4,
84-
label = "CCl2",
84+
label = "Root_N-3R->H",
8585
group =
8686
"""
87-
1 *1 R u1 px
88-
2 *2 C2s u0 p1 {3,S} {4,S}
89-
3 Cl1s u0 p3 {2,S}
90-
4 Cl1s u0 p3 {2,S}
87+
1 *2 C2s u0 p1 {2,S}
88+
2 [F1s,Cl1s,Br1s] u0 p3 {1,S}
89+
3 *1 [O,C,Si,S,N,P,F,I,Br,Cl] u1
9190
""",
9291
kinetics = None,
9392
)
9493

9594
entry(
9695
index = 5,
97-
label = "CBr",
96+
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R",
9897
group =
9998
"""
100-
1 *1 R u1 px
101-
2 *2 C2s u0 p1 {3,S}
102-
3 Br1s u0 p3 {2,S}
99+
1 *2 C2s u0 p1 {2,S}
100+
2 [F1s,Cl1s,Br1s] u0 p3 {1,S}
101+
3 *1 [O,C,Si,S,N,P,F,I,Br,Cl] u1 {4,[S,D,T,B,Q]}
102+
4 R!H ux {3,[S,D,T,B,Q]}
103103
""",
104104
kinetics = None,
105105
)
106106

107-
108107
entry(
109108
index = 6,
110-
label = "CBr2",
109+
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C",
110+
group =
111+
"""
112+
1 *2 C2s u0 p1 {2,S}
113+
2 [F1s,Cl1s,Br1s] u0 p3 {1,S}
114+
3 *1 C u1 {4,[S,D,T,B,Q]}
115+
4 R!H ux {3,[S,D,T,B,Q]}
116+
""",
117+
kinetics = None,
118+
)
119+
120+
entry(
121+
index = 7,
122+
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s",
123+
group =
124+
"""
125+
1 *2 C2s u0 p1 {2,S}
126+
2 F1s u0 p3 {1,S}
127+
3 *1 C u1 {4,[S,D,T,B,Q]}
128+
4 R!H ux {3,[S,D,T,B,Q]}
129+
""",
130+
kinetics = None,
131+
)
132+
133+
entry(
134+
index = 8,
135+
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br",
136+
group =
137+
"""
138+
1 *2 C2s u0 p1 r0 {2,S}
139+
2 F1s u0 p3 r0 {1,S}
140+
3 *1 C u1 r0 {4,S}
141+
4 Br ux r0 {3,S}
142+
""",
143+
kinetics = None,
144+
)
145+
146+
entry(
147+
index = 9,
148+
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br",
149+
group =
150+
"""
151+
1 *2 C2s u0 p1 {2,S}
152+
2 F1s u0 p3 {1,S}
153+
3 *1 C u1 {4,[S,D,T,B,Q]}
154+
4 [F,Cl] u0 {3,[S,D,T,B,Q]}
155+
""",
156+
kinetics = None,
157+
)
158+
159+
entry(
160+
index = 10,
161+
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl",
162+
group =
163+
"""
164+
1 *2 C2s u0 p1 {2,S}
165+
2 F1s u0 p3 {1,S}
166+
3 *1 C u1 {4,[S,D,T,B,Q]}
167+
4 Cl u0 {3,[S,D,T,B,Q]}
168+
""",
169+
kinetics = None,
170+
)
171+
172+
entry(
173+
index = 11,
174+
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl",
175+
group =
176+
"""
177+
1 *2 C2s u0 p1 {2,S}
178+
2 F1s u0 p3 {1,S}
179+
3 *1 C u1 {4,[S,D,T,B,Q]}
180+
4 F u0 {3,[S,D,T,B,Q]}
181+
""",
182+
kinetics = None,
183+
)
184+
185+
entry(
186+
index = 12,
187+
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s",
188+
group =
189+
"""
190+
1 *2 C2s u0 p1 {2,S}
191+
2 Cl1s u0 p3 {1,S}
192+
3 *1 C u1 {4,[S,D,T,B,Q]}
193+
4 F u0 {3,[S,D,T,B,Q]}
194+
""",
195+
kinetics = None,
196+
)
197+
198+
entry(
199+
index = 13,
200+
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C",
201+
group =
202+
"""
203+
1 *2 C2s u0 p1 {2,S}
204+
2 F1s u0 p3 {1,S}
205+
3 *1 O u1 {4,[S,D,T,B,Q]}
206+
4 O u1 {3,[S,D,T,B,Q]}
207+
""",
208+
kinetics = None,
209+
)
210+
211+
entry(
212+
index = 14,
213+
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R",
214+
group =
215+
"""
216+
1 *2 C2s u0 p1 {2,S} {5,[S,D,T,B,Q]}
217+
2 F1s u0 p3 {1,S}
218+
3 *1 O u1 {4,[S,D,T,B,Q]}
219+
4 O u1 {3,[S,D,T,B,Q]}
220+
5 R!H ux {1,[S,D,T,B,Q]}
221+
""",
222+
kinetics = None,
223+
)
224+
225+
entry(
226+
index = 15,
227+
label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s",
228+
group =
229+
"""
230+
1 *2 C2s u0 p1 {2,S}
231+
2 Cl1s u0 p3 {1,S}
232+
3 *1 Cl u1
233+
""",
234+
kinetics = None,
235+
)
236+
237+
entry(
238+
index = 16,
239+
label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl",
111240
group =
112241
"""
113-
1 *1 R u1 px
114-
2 *2 C2s u0 p1 {3,S} {4,S}
115-
3 Br1s u0 p3 {2,S}
116-
4 Br1s u0 p3 {2,S}
242+
1 *2 C2s u0 p1 {2,S} {4,S}
243+
2 Cl1s u0 p3 {1,S}
244+
3 *1 Cl u1
245+
4 Cl u0 r0 {1,S}
117246
""",
118247
kinetics = None,
119248
)
120249

250+
entry(
251+
index = 17,
252+
label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl",
253+
group =
254+
"""
255+
1 *2 C2s u0 p1 {2,S} {4,S}
256+
2 Cl1s u0 p3 {1,S}
257+
3 *1 Cl u1
258+
4 [O,C,Si,S,N,P,F,I,Br] u0 r0 {1,S}
259+
""",
260+
kinetics = None,
261+
)
262+
263+
entry(
264+
index = 18,
265+
label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s",
266+
group =
267+
"""
268+
1 *2 C2s u0 p1 {2,S}
269+
2 F1s u0 p3 {1,S}
270+
3 *1 [O,C,Si,S,N,P,F,I,Br,Cl] u1
271+
""",
272+
kinetics = None,
273+
)
274+
275+
entry(
276+
index = 19,
277+
label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F",
278+
group =
279+
"""
280+
1 *2 C2s u0 p1 r0 {2,S}
281+
2 F1s u0 p3 r0 {1,S}
282+
3 *1 F u1 r0
283+
""",
284+
kinetics = None,
285+
)
286+
287+
entry(
288+
index = 20,
289+
label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F",
290+
group =
291+
"""
292+
1 *2 C2s u0 p1 {2,S}
293+
2 F1s u0 p3 {1,S}
294+
3 *1 [C,Cl,O] u1
295+
""",
296+
kinetics = None,
297+
)
298+
299+
entry(
300+
index = 21,
301+
label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C",
302+
group =
303+
"""
304+
1 *2 C2s u0 p1 {2,S}
305+
2 F1s u0 p3 {1,S}
306+
3 *1 C u1
307+
""",
308+
kinetics = None,
309+
)
310+
311+
entry(
312+
index = 22,
313+
label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C",
314+
group =
315+
"""
316+
1 *2 C2s u0 p1 {2,S}
317+
2 F1s u0 p3 {1,S}
318+
3 *1 O u1
319+
""",
320+
kinetics = None,
321+
)
121322

122323
tree(
123324
"""
124-
L1: carbene
125-
L2: CF
126-
L3: CF2
127-
L2: CCl
128-
L3: CCl2
129-
L2: CBr
130-
L3: CBr2
325+
L1: Root
326+
L2: Root_3R->H
327+
L3: Root_3R->H_2Br1sCl1sF1s->F1s
328+
L3: Root_3R->H_N-2Br1sCl1sF1s->F1s
329+
L2: Root_N-3R->H
330+
L3: Root_N-3R->H_Ext-3BrCClFINOPSSi-R
331+
L4: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C
332+
L5: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s
333+
L6: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br
334+
L6: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br
335+
L7: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl
336+
L7: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl
337+
L5: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s
338+
L4: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C
339+
L5: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R
340+
L3: Root_N-3R->H_2Br1sCl1sF1s->Cl1s
341+
L4: Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl
342+
L4: Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl
343+
L3: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s
344+
L4: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F
345+
L4: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F
346+
L5: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C
347+
L5: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C
131348
"""
132349
)
133350

0 commit comments

Comments
 (0)