Supplemental Material
Insights of
the Peroxychloroformyl Radical ClC(O)OO via
Microwave Spectrum
Ching-Hua Chang,
1
Wen
Chao,
2
Cheng-Han Tsai,
1
Mitchio Okumura,
2
Frank A. F.
Winiberg,
3
and Yasuki Endo
1,*
1
Department of Applied
Chemistry, Science
Building
II, National Yang
Ming
Chiao
Tung
University, 1001 Ta-Hsueh Rd., Hsinchu 30093, Taiwan
2
Division of Chemistry and Chemical Engineering,
California Institute of Technology, 1200
E California Blvd, Pasadena, CA 91125 United States
3
Jet
Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive,
Pasadena,
CA
91109-8099, United States
*
Author to whom correspondence
should be addressed.
Electric
mail: endo@nycu.edu.tw
Supplementary
Information
(SI)
for
Physical
Chemistry
Chemical
Physics.
This
journal
is
©
the
Owner
Societies
2024
Table S1.
Observed transition frequencies of the
trans
-
35
ClC(O)OO radical.
(in
MHz)
N
’
K
a
’
K
c
’
J
’
F
’
N
K
a
K
c
J
F
Observed
Calculated
O.-C.
3
0
3
2.5
1.0
2
0
2
1.5
0.0
15080.783
15080.783
0.000
3
0
3
2.5
2.0
2
0
2
1.5
1.0
15078.766
15078.763
0.003
3
0
3
2.5
3.0
2
0
2
1.5
2.0
15083.502
15083.500
0.002
3
0
3
2.5
4.0
2
0
2
1.5
3.0
15085.120
15085.119
0.001
3
0
3
3.5
2.0
2
0
2
2.5
1.0
15065.671
15065.672
-0.001
3
0
3
3.5
2.0
2
0
2
2.5
2.0
15078.194
15078.192
0.002
3
0
3
3.5
3.0
2
0
2
2.5
2.0
15064.970
15064.972
-0.002
3
0
3
3.5
4.0
2
0
2
2.5
3.0
15067.137
15067.137
0.000
3
0
3
3.5
5.0
2
0
2
2.5
4.0
15067.515
15067.515
0.000
3
1
3
2.5
1.0
2
1
2
1.5
0.0
14175.600
14175.600
0.000
3
1
3
2.5
2.0
2
1
2
1.5
1.0
14171.830
14171.833
-0.003
3
1
3
2.5
3.0
2
1
2
1.5
2.0
14172.626
14172.627
-0.001
3
1
3
2.5
4.0
2
1
2
1.5
3.0
14176.329
14176.330
-0.001
3
1
3
3.5
2.0
2
1
2
2.5
1.0
14288.603
14288.603
0.000
3
1
3
3.5
3.0
2
1
2
2.5
2.0
14285.002
14285.002
0.000
3
1
3
3.5
3.0
2
1
2
2.5
3.0
14288.372
14288.371
0.001
3
1
3
3.5
4.0
2
1
2
2.5
3.0
14284.715
14284.715
0.000
3
1
3
3.5
5.0
2
1
2
2.5
4.0
14288.834
14288.833
0.001
3
1
2
2.5
2.0
2
1
1
1.5
1.0
16116.459
16116.459
0.000
3
1
2
2.5
3.0
2
1
1
1.5
2.0
16116.979
16116.980
-0.001
3
1
2
2.5
4.0
2
1
1
1.5
3.0
16120.065
16120.066
-0.001
3
1
2
3.5
2.0
2
1
1
2.5
1.0
16217.684
16217.680
0.004
3
1
2
3.5
3.0
2
1
1
2.5
2.0
16213.880
16213.880
0.000
3
1
2
3.5
4.0
2
1
1
2.5
3.0
16213.477
16213.477
0.000
3
1
2
3.5
5.0
2
1
1
2.5
4.0
16217.608
16217.608
0.000
4
0
4
3.5
2.0
3
0
3
2.5
1.0
19917.096
19917.101
-0.005
4
0
4
3.5
3.0
3
0
3
2.5
2.0
19916.501
19916.499
0.002
4
0
4
3.5
4.0
3
0
3
2.5
3.0
19918.583
19918.583
0.000
4
0
4
3.5
5.0
3
0
3
2.5
4.0
19918.931
19918.930
0.001
4
0
4
4.5
3.0
3
0
3
3.5
2.0
19899.903
19899.904
-0.001
4
0
4
4.5
4.0
3
0
3
3.5
3.0
19899.729
19899.730
-0.001
4
0
4
4.5
5.0
3
0
3
3.5
4.0
19901.087
19901.087
0.000
4
0
4
4.5
6.0
3
0
3
3.5
5.0
19901.273
19901.274
-0.001
4
1
4
3.5
2.0
3
1
3
2.5
1.0
18917.558
18917.555
0.003
4
1
4
3.5
3.0
3
1
3
2.5
2.0
18915.907
18915.904
0.003
4
1
4
3.5
4.0
3
1
3
2.5
3.0
18916.916
18916.915
0.001
4
1
4
3.5
5.0
3
1
3
2.5
4.0
18918.582
18918.582
0.000
4
1
4
4.5
3.0
3
1
3
3.5
2.0
18974.900
18974.897
0.003
4
1
4
4.5
4.0
3
1
3
3.5
3.0
18973.427
18973.426
0.001
4
1
4
4.5
5.0
3
1
3
3.5
4.0
18973.935
18973.935
0.000
4
1
4
4.5
6.0
3
1
3
3.5
5.0
18975.700
18975.700
0.000
N
’
K
a
’
K
c
’
J
’
F
’
N
K
a
K
c
J
F
Observed
Calculated
O.-C.
4
1
3
3.5
3.0
3
1
2
2.5
2.0
21500.318
21500.319
-0.001
4
1
3
3.5
4.0
3
1
2
2.5
3.0
21501.137
21501.138
-0.001
4
1
3
3.5
5.0
3
1
2
2.5
4.0
21502.741
21502.743
-0.002
4
1
3
4.5
3.0
3
1
2
3.5
2.0
21541.276
21541.275
0.001
4
1
3
4.5
4.0
3
1
2
3.5
3.0
21539.653
21539.653
0.000
4
1
3
4.5
5.0
3
1
2
3.5
4.0
21540.125
21540.126
-0.001
4
1
3
4.5
6.0
3
1
2
3.5
5.0
21541.859
21541.860
-0.001
4
2
3
3.5
5.0
3
2
2
2.5
4.0
20150.636
20150.643
-0.007
4
2
3
4.5
5.0
3
2
2
3.5
4.0
20386.048
20386.047
0.001
4
2
3
4.5
6.0
3
2
2
3.5
5.0
20392.340
20392.340
0.000
4
2
2
3.5
5.0
3
2
1
2.5
4.0
20566.086
20566.085
0.001
4
2
2
4.5
6.0
3
2
1
3.5
5.0
20802.814
20802.814
0.000
5
0
5
4.5
3.0
4
0
4
3.5
2.0
24608.830
24608.827
0.003
5
0
5
4.5
4.0
4
0
4
3.5
3.0
24608.637
24608.635
0.002
5
0
5
4.5
5.0
4
0
4
3.5
4.0
24609.784
24609.790
-0.006
5
0
5
4.5
6.0
4
0
4
3.5
5.0
24609.816
24609.811
0.005
5
0
5
5.5
4.0
4
0
4
4.5
3.0
24593.944
24593.936
0.008
5
0
5
5.5
5.0
4
0
4
4.5
4.0
24593.969
24593.973
-0.004
5
0
5
5.5
6.0
4
0
4
4.5
5.0
24594.893
24594.891
0.002
5
0
5
5.5
7.0
4
0
4
4.5
6.0
24595.005
24595.006
-0.001
5
1
5
4.5
3.0
4
1
4
3.5
2.0
23600.263
23600.269
-0.006
5
1
5
4.5
4.0
4
1
4
3.5
3.0
23599.649
23599.647
0.002
5
1
5
4.5
5.0
4
1
4
3.5
4.0
23600.479
23600.478
0.001
5
1
5
4.5
6.0
4
1
4
3.5
5.0
23601.153
23601.151
0.002
5
1
5
5.5
4.0
4
1
4
4.5
3.0
23635.821
23635.822
-0.001
5
1
5
5.5
5.0
4
1
4
4.5
4.0
23635.128
23635.130
-0.002
5
1
4
4.5
4.0
4
1
3
3.5
3.0
26804.285
26804.282
0.003
5
1
4
4.5
5.0
4
1
3
3.5
4.0
26805.013
26805.015
-0.002
5
1
4
4.5
6.0
4
1
3
3.5
5.0
26805.650
26805.650
0.000
5
1
4
5.5
4.0
4
1
3
4.5
3.0
26821.674
26821.676
-0.002
5
1
4
5.5
6.0
4
1
3
4.5
5.0
26821.421
26821.421
0.000
5
1
4
5.5
7.0
4
1
3
4.5
6.0
26822.344
26822.345
-0.001
6
0
6
5.5
4.0
5
0
5
4.5
3.0
29126.209
29126.210
-0.001
6
0
6
5.5
5.0
5
0
5
4.5
4.0
29126.791
29126.792
-0.001
6
0
6
5.5
6.0
5
0
5
4.5
5.0
29127.785
29127.785
0.000
6
0
6
5.5
7.0
5
0
5
4.5
6.0
29127.500
29127.502
-0.002
6
0
6
6.5
5.0
5
0
5
5.5
4.0
29153.103
29153.106
-0.003
6
0
6
6.5
6.0
5
0
5
5.5
5.0
29153.238
29153.238
0.000
6
0
6
6.5
7.0
5
0
5
5.5
6.0
29153.844
29153.844
0.000
6
0
6
6.5
8.0
5
0
5
5.5
7.0
29153.995
29153.994
0.001
6
1
6
5.5
4.0
5
1
5
4.5
3.0
28252.093
28252.095
-0.002
6
1
6
5.5
5.0
5
1
5
4.5
4.0
28251.073
28251.073
0.000
N
’
K
a
’
K
c
’
J
’
F
’
N
K
a
K
c
J
F
Observed
Calculated
O.-C.
6
1
6
5.5
6.0
5
1
5
4.5
5.0
28251.553
28251.552
0.001
6
1
6
5.5
7.0
5
1
5
4.5
6.0
28252.413
28252.414
-0.001
6
1
6
6.5
5.0
5
1
5
5.5
4.0
28263.237
28263.235
0.002
6
1
6
6.5
6.0
5
1
5
5.5
5.0
28262.792
28262.791
0.001
6
1
6
6.5
7.0
5
1
5
5.5
6.0
28263.303
28263.304
-0.001
6
1
6
6.5
8.0
5
1
5
5.5
7.0
28263.774
28263.774
0.000
6
1
5
5.5
4.0
5
1
4
4.5
3.0
32032.216
32032.212
0.004
6
1
5
5.5
5.0
5
1
4
4.5
4.0
32031.732
32031.734
-0.002
6
1
5
5.5
6.0
5
1
4
4.5
5.0
32032.262
32032.261
0.001
6
1
5
5.5
7.0
5
1
4
4.5
6.0
32032.601
32032.601
0.000
6
1
5
6.5
5.0
5
1
4
5.5
4.0
32034.055
32034.057
-0.002
6
1
5
6.5
6.0
5
1
4
5.5
5.0
32033.658
32033.658
0.000
6
1
5
6.5
7.0
5
1
4
5.5
6.0
32034.109
32034.109
0.000
6
1
5
6.5
8.0
5
1
4
5.5
7.0
32034.635
32034.635
0.000
1
1
1
0.5
2.0
0
0
0
0.5
1.0
12534.153
12534.150
0.003
1
1
1
1.5
2.0
0
0
0
0.5
2.0
11818.841
11818.840
0.001
1
1
1
1.5
3.0
0
0
0
0.5
2.0
11811.736
11811.741
-0.005
2
2
0
1.5
3.0
1
1
1
0.5
2.0
32920.705
32920.705
0.000
2
2
0
2.5
3.0
1
1
1
1.5
2.0
32034.841
32034.837
0.004
2
2
0
2.5
4.0
1
1
1
1.5
3.0
32027.068
32027.063
0.005
2
2
1
1.5
3.0
1
1
0
0.5
2.0
32214.391
32214.396
-0.005
2
2
1
2.5
2.0
1
1
0
1.5
1.0
31355.589
31355.589
0.000
2
2
1
2.5
3.0
1
1
0
1.5
2.0
31356.586
31356.591
-0.005
2
2
1
2.5
4.0
1
1
0
1.5
3.0
31349.741
31349.741
0.000
2
1
2
1.5
3.0
1
0
1
0.5
2.0
16743.853
16743.851
0.002
2
1
2
2.5
2.0
1
0
1
1.5
1.0
16334.205
16334.209
-0.004
2
1
2
2.5
3.0
1
0
1
1.5
2.0
16338.847
16338.848
-0.001
2
1
2
2.5
4.0
1
0
1
1.5
3.0
16332.456
16332.459
-0.003
3
2
2
3.5
4.0
2
1
1
2.5
3.0
35871.960
35871.956
0.004
3
2
2
3.5
5.0
2
1
1
2.5
4.0
35865.596
35865.594
0.002
3
1
3
2.5
4.0
2
0
2
1.5
3.0
20788.205
20788.207
-0.002
3
1
3
3.5
4.0
2
0
2
2.5
3.0
20510.471
20510.471
0.000
3
1
3
3.5
5.0
2
0
2
2.5
4.0
20507.351
20507.351
0.000
4
0
4
4.5
4.0
3
1
3
3.5
3.0
14458.212
14458.212
0.000
4
0
4
4.5
5.0
3
1
3
3.5
4.0
14457.751
14457.753
-0.002
4
0
4
4.5
6.0
3
1
3
3.5
5.0
14461.438
14461.438
0.000
4
1
4
3.5
5.0
3
0
3
2.5
4.0
24621.668
24621.670
-0.002
4
1
4
4.5
4.0
3
0
3
3.5
3.0
24414.949
24414.945
0.004
4
1
4
4.5
5.0
3
0
3
3.5
4.0
24417.270
24417.269
0.001
4
1
4
4.5
6.0
3
0
3
3.5
5.0
24415.534
24415.536
-0.002
Table S2.
Observed transition frequencies of the
trans
-
37
ClC(O)OO radical.
(in
MHz)
N
’
K
a
’
K
c
’
J
’
F
’
N
K
a
K
c
J
F
Observed
Calculated
O.-C.
3
0
3
2.5
3.0
2
0
2
1.5
2.0
14727.289
14727.289
0.000
3
0
3
2.5
4.0
2
0
2
1.5
3.0
14728.577
14728.577
0.000
3
0
3
3.5
2.0
2
0
2
2.5
1.0
14710.210
14710.211
-0.001
3
0
3
3.5
3.0
2
0
2
2.5
2.0
14709.705
14709.706
-0.001
3
0
3
3.5
4.0
2
0
2
2.5
3.0
14711.438
14711.436
0.002
3
0
3
3.5
5.0
2
0
2
2.5
4.0
14711.763
14711.762
0.001
3
1
3
3.5
2.0
2
1
2
2.5
1.0
13962.681
13962.681
0.000
3
1
3
3.5
3.0
2
1
2
2.5
2.0
13959.821
13959.821
0.000
3
1
3
3.5
3.0
2
1
2
2.5
3.0
13962.465
13962.462
0.003
3
1
3
3.5
4.0
2
1
2
2.5
3.0
13959.597
13959.596
0.001
3
1
3
3.5
5.0
2
1
2
2.5
4.0
13962.879
13962.878
0.001
3
1
2
2.5
2.0
2
1
1
1.5
1.0
15704.415
15704.413
0.002
3
1
2
2.5
3.0
2
1
1
1.5
2.0
15704.832
15704.833
-0.001
3
1
2
2.5
4.0
2
1
1
1.5
3.0
15707.274
15707.273
0.001
3
1
2
3.5
3.0
2
1
1
2.5
2.0
15802.671
15802.671
0.000
3
1
2
3.5
4.0
2
1
1
2.5
3.0
15802.364
15802.362
0.002
3
1
2
3.5
5.0
2
1
1
2.5
4.0
15805.658
15805.657
0.001
4
0
4
3.5
2.0
3
0
3
2.5
1.0
19459.063
19459.064
-0.001
4
0
4
3.5
3.0
3
0
3
2.5
2.0
19458.611
19458.607
0.004
4
0
4
3.5
4.0
3
0
3
2.5
3.0
19460.246
19460.245
0.001
4
0
4
3.5
5.0
3
0
3
2.5
4.0
19460.534
19460.534
0.000
4
0
4
4.5
3.0
3
0
3
3.5
2.0
19442.482
19442.480
0.002
4
0
4
4.5
4.0
3
0
3
3.5
3.0
19442.367
19442.365
0.002
4
0
4
4.5
5.0
3
0
3
3.5
4.0
19443.441
19443.439
0.002
4
0
4
4.5
6.0
3
0
3
3.5
5.0
19443.597
19443.597
0.000
4
1
4
3.5
2.0
3
1
3
2.5
1.0
18487.143
18487.141
0.002
4
1
4
3.5
3.0
3
1
3
2.5
2.0
18485.824
18485.824
0.000
4
1
4
3.5
4.0
3
1
3
2.5
3.0
18486.624
18486.623
0.001
4
1
4
3.5
5.0
3
1
3
2.5
4.0
18487.954
18487.953
0.001
4
1
4
4.5
3.0
3
1
3
3.5
2.0
18544.712
18544.713
-0.001
4
1
4
4.5
4.0
3
1
3
3.5
3.0
18543.546
18543.547
-0.001
4
1
4
4.5
5.0
3
1
3
3.5
4.0
18543.955
18543.953
0.002
4
1
4
4.5
6.0
3
1
3
3.5
5.0
18545.358
18545.359
-0.001
1
1
1
1.5
3.0
0
0
0
0.5
2.0
11735.620
11735.621
-0.001
2
1
2
1.5
2.0
1
0
1
0.5
2.0
16569.140
16569.139
0.001
2
1
2
1.5
3.0
1
0
1
0.5
2.0
16572.861
16572.862
-0.001
2
1
2
2.5
2.0
1
0
1
1.5
1.0
16161.872
16161.870
0.002
2
1
2
2.5
3.0
1
0
1
1.5
2.0
16166.038
16166.038
0.000
2
1
2
2.5
4.0
1
0
1
1.5
3.0
16161.050
16161.051
-0.001
4
0
4
3.5
5.0
3
1
3
2.5
4.0
13653.691
13653.690
0.001
4
0
4
4.5
4.0
3
1
3
3.5
3.0
13899.165
13899.163
0.002
N
’
K
a
’
K
c
’
J
’
F
’
N
K
a
K
c
J
F
Observed
Calculated
O.-C.
4
0
4
4.5
5.0
3
1
3
3.5
4.0
13898.782
13898.781
0.001
4
0
4
4.5
6.0
3
1
3
3.5
5.0
13901.738
13901.739
-0.001
Table S3.
Observed transition frequencies
of
the
cis
-
35
ClC(O)OO radical. (in
MHz)
N
’
K
a
’
K
c
’
J
’
F
’
N
K
a
K
c
J
F
Observed
Calculated
O.-C.
2
0
2
1.5
1.0
1
0
1
0.5
1.0
12569.292
12569.288
0.004
2
0
2
1.5
2.0
1
0
1
0.5
1.0
12566.912
12566.912
0.000
2
0
2
1.5
3.0
1
0
1
0.5
2.0
12569.419
12569.418
0.001
2
0
2
2.5
2.0
1
0
1
1.5
2.0
12551.503
12551.504
-0.001
2
0
2
2.5
3.0
1
0
1
1.5
2.0
12547.919
12547.918
0.001
2
0
2
2.5
4.0
1
0
1
1.5
3.0
12551.974
12551.974
0.000
2
1
2
1.5
3.0
1
1
1
0.5
2.0
11817.506
11817.504
0.002
2
1
2
2.5
3.0
1
1
1
1.5
2.0
11724.078
11724.080
-0.002
2
1
2
2.5
4.0
1
1
1
1.5
3.0
11725.431
11725.433
-0.002
2
1
1
1.5
3.0
1
1
0
0.5
2.0
15736.957
15736.955
0.002
2
1
1
2.5
3.0
1
1
0
1.5
2.0
15487.948
15487.948
0.000
2
1
1
2.5
4.0
1
1
0
1.5
3.0
15487.606
15487.606
0.000
3
0
3
2.5
2.0
2
0
2
1.5
1.0
17391.378
17391.377
0.001
3
0
3
2.5
2.0
2
0
2
1.5
2.0
17393.752
17393.753
-0.001
3
0
3
2.5
3.0
2
0
2
1.5
2.0
17390.950
17390.952
-0.002
3
0
3
2.5
4.0
2
0
2
1.5
3.0
17394.260
17394.260
0.000
3
0
3
3.5
2.0
2
0
2
2.5
1.0
17407.650
17407.650
0.000
3
0
3
3.5
3.0
2
0
2
2.5
2.0
17404.773
17404.773
0.000
3
0
3
3.5
3.0
2
0
2
2.5
3.0
17408.358
17408.360
-0.002
3
0
3
3.5
4.0
2
0
2
2.5
3.0
17404.391
17404.391
0.000
3
0
3
3.5
5.0
2
0
2
2.5
4.0
17407.249
17407.249
0.000
3
1
3
2.5
1.0
2
1
2
1.5
0.0
17090.312
17090.312
0.000
3
1
3
2.5
2.0
2
1
2
1.5
1.0
17088.855
17088.855
0.000
3
1
3
2.5
3.0
2
1
2
1.5
2.0
17090.422
17090.421
0.001
3
1
3
2.5
4.0
2
1
2
1.5
3.0
17091.994
17091.993
0.001
3
1
3
3.5
2.0
2
1
2
2.5
1.0
17054.660
17054.658
0.002
3
1
3
3.5
3.0
2
1
2
2.5
2.0
17053.125
17053.124
0.001
3
1
3
3.5
3.0
2
1
2
2.5
3.0
17057.688
17057.688
0.000
3
1
3
3.5
4.0
2
1
2
2.5
3.0
17053.562
17053.562
0.000
3
1
3
3.5
5.0
2
1
2
2.5
4.0
17055.012
17055.012
0.000
3
1
2
2.5
1.0
2
1
1
1.5
1.0
22393.880
22393.882
-0.002
3
1
2
2.5
2.0
2
1
1
1.5
1.0
22398.369
22398.371
-0.002
3
1
2
2.5
3.0
2
1
1
1.5
2.0
22394.682
22394.685
-0.003
3
1
2
2.5
4.0
2
1
1
1.5
3.0
22396.815
22396.817
-0.002
3
1
2
3.5
3.0
2
1
1
2.5
2.0
22274.618
22274.614
0.004
3
1
2
3.5
5.0
2
1
1
2.5
4.0
22275.074
22275.071
0.003
3
2
2
3.5
4.0
2
2
1
2.5
3.0
20447.126
20447.125
0.001
3
2
2
3.5
5.0
2
2
1
2.5
4.0
20447.454
20447.455
-0.001
3
2
1
2.5
2.0
2
2
0
1.5
1.0
23850.186
23850.188
-0.002
3
2
1
2.5
3.0
2
2
0
1.5
2.0
23851.037
23851.038
-0.001
3
2
1
2.5
4.0
2
2
0
1.5
3.0
23847.796
23847.798
-0.002
N
’
K
a
’
K
c
’
J
’
F
’
N
K
a
K
c
J
F
Observed
Calculated
O.-C.
3
2
1
3.5
2.0
2
2
0
2.5
1.0
23497.246
23497.242
0.004
3
2
1
3.5
3.0
2
2
0
2.5
2.0
23499.629
23499.628
0.001
3
2
1
3.5
4.0
2
2
0
2.5
3.0
23499.802
23499.802
0.000
3
2
1
3.5
5.0
2
2
0
2.5
4.0
23497.308
23497.308
0.000
4
0
4
3.5
2.0
3
0
3
2.5
1.0
22202.923
22202.924
-0.001
4
0
4
3.5
3.0
3
0
3
2.5
2.0
22201.352
22201.350
0.002
4
0
4
3.5
4.0
3
0
3
2.5
3.0
22201.815
22201.815
0.000
4
0
4
3.5
5.0
3
0
3
2.5
4.0
22203.442
22203.443
-0.001
4
0
4
4.5
3.0
3
0
3
3.5
2.0
22204.964
22204.967
-0.003
4
0
4
4.5
5.0
3
0
3
3.5
4.0
22203.611
22203.611
0.000
4
0
4
4.5
6.0
3
0
3
3.5
5.0
22205.110
22205.109
0.001
4
1
4
3.5
2.0
3
1
3
2.5
1.0
22128.760
22128.759
0.001
4
1
4
3.5
3.0
3
1
3
2.5
2.0
22127.555
22127.555
0.000
4
1
4
3.5
4.0
3
1
3
2.5
3.0
22128.236
22128.234
0.002
4
1
4
3.5
5.0
3
1
3
2.5
4.0
22129.494
22129.494
0.000
4
1
4
4.5
3.0
3
1
3
3.5
2.0
22115.511
22115.513
-0.002
4
1
4
4.5
4.0
3
1
3
3.5
3.0
22114.304
22114.304
0.000
4
1
4
4.5
5.0
3
1
3
3.5
4.0
22114.609
22114.609
0.000
4
1
4
4.5
6.0
3
1
3
3.5
5.0
22115.776
22115.775
0.001
2
2
0
1.5
1.0
1
1
1
0.5
1.0
22585.423
22585.426
-0.003
2
2
0
1.5
2.0
1
1
1
0.5
1.0
22589.257
22589.258
-0.001
2
2
0
1.5
2.0
1
1
1
0.5
2.0
22588.597
22588.595
0.002
2
2
0
1.5
3.0
1
1
1
0.5
2.0
22585.207
22585.208
-0.001
2
2
0
2.5
1.0
1
1
1
1.5
0.0
22191.911
22191.911
0.000
2
2
0
2.5
1.0
1
1
1
1.5
1.0
22197.594
22197.592
0.002
2
2
0
2.5
2.0
1
1
1
1.5
1.0
22201.429
22201.427
0.002
2
2
0
2.5
2.0
1
1
1
1.5
2.0
22207.202
22207.204
-0.002
2
2
0
2.5
3.0
1
1
1
1.5
2.0
22208.972
22208.972
0.000
2
2
0
2.5
3.0
1
1
1
1.5
3.0
22205.456
22205.458
-0.002
2
2
0
2.5
4.0
1
1
1
1.5
3.0
22200.171
22200.171
0.000
2
2
1
1.5
1.0
1
1
0
0.5
1.0
19308.276
19308.280
-0.004
2
2
1
1.5
2.0
1
1
0
0.5
1.0
19307.863
19307.867
-0.004
2
2
1
1.5
2.0
1
1
0
0.5
2.0
19308.199
19308.197
0.002
2
2
1
1.5
3.0
1
1
0
0.5
2.0
19309.159
19309.163
-0.004
2
2
1
1.5
3.0
1
1
0
1.5
3.0
19639.123
19639.115
0.008
2
2
1
2.5
1.0
1
1
0
1.5
0.0
19306.645
19306.643
0.002
2
2
1
2.5
2.0
1
1
0
1.5
1.0
19301.816
19301.813
0.003
2
2
1
2.5
2.0
1
1
0
1.5
2.0
19297.311
19297.311
0.000
2
2
1
2.5
3.0
1
1
0
1.5
2.0
19296.792
19296.791
0.001
2
2
1
2.5
3.0
1
1
0
1.5
3.0
19303.262
19303.261
0.001
2
2
1
2.5
4.0
1
1
0
1.5
3.0
19301.972
19301.971
0.001
2
1
2
1.5
2.0
1
0
1
0.5
1.0
12959.142
12959.145
-0.003
N
’
K
a
’
K
c
’
J
’
F
’
N
K
a
K
c
J
F
Observed
Calculated
O.-C.
2
1
2
1.5
2.0
1
0
1
0.5
2.0
12956.809
12956.808
0.001
2
1
2
1.5
3.0
1
0
1
0.5
2.0
12963.746
12963.745
0.001
2
1
2
2.5
2.0
1
0
1
1.5
1.0
13012.352
13012.352
0.000
2
1
2
2.5
3.0
1
0
1
1.5
2.0
13009.391
13009.391
0.000
2
1
2
2.5
4.0
1
0
1
1.5
3.0
13015.253
13015.253
0.000
3
2
2
2.5
1.0
2
1
1
1.5
0.0
24204.325
24204.325
0.000
3
2
2
2.5
2.0
2
1
1
1.5
1.0
24198.246
24198.248
-0.002
3
2
2
2.5
2.0
2
1
1
1.5
2.0
24191.581
24191.580
0.001
3
2
2
2.5
3.0
2
1
1
1.5
2.0
24192.188
24192.190
-0.002
3
2
2
2.5
4.0
2
1
1
1.5
3.0
24198.246
24198.248
-0.002
3
2
2
3.5
2.0
2
1
1
2.5
1.0
24264.952
24264.951
0.001
3
2
2
3.5
3.0
2
1
1
2.5
2.0
24259.132
24259.130
0.002
3
2
2
3.5
3.0
2
1
1
2.5
3.0
24256.823
24256.824
-0.001
3
2
2
3.5
4.0
2
1
1
2.5
3.0
24255.969
24255.968
0.001
3
2
2
3.5
5.0
2
1
1
2.5
4.0
24261.821
24261.819
0.002
3
1
3
2.5
2.0
2
0
2
1.5
1.0
17483.292
17483.293
-0.001
3
1
3
2.5
2.0
2
0
2
1.5
2.0
17485.671
17485.669
0.002
3
1
3
2.5
3.0
2
0
2
1.5
2.0
17482.653
17482.654
-0.001
3
1
3
2.5
4.0
2
0
2
1.5
3.0
17486.320
17486.320
0.000
3
1
3
3.5
2.0
2
0
2
2.5
1.0
17518.835
17518.835
0.000
3
1
3
3.5
3.0
2
0
2
2.5
2.0
17515.573
17515.574
-0.001
3
1
3
3.5
4.0
2
0
2
2.5
3.0
17515.033
17515.035
-0.002
3
1
3
3.5
5.0
2
0
2
2.5
4.0
17518.290
17518.292
-0.002
4
1
4
3.5
2.0
3
0
3
2.5
1.0
22221.041
22221.042
-0.001
4
1
4
3.5
3.0
3
0
3
2.5
2.0
22219.472
22219.471
0.001
4
1
4
3.5
3.0
3
0
3
2.5
3.0
22222.274
22222.273
0.001
4
1
4
3.5
4.0
3
0
3
2.5
3.0
22219.936
22219.936
0.000
4
1
4
3.5
5.0
3
0
3
2.5
4.0
22221.554
22221.554
0.000
4
1
4
4.5
3.0
3
0
3
3.5
2.0
22226.697
22226.698
-0.001
4
1
4
4.5
4.0
3
0
3
3.5
3.0
22225.103
22225.105
-0.002
4
1
4
4.5
5.0
3
0
3
3.5
4.0
22225.253
22225.253
0.000
4
1
4
4.5
5.0
3
0
3
3.5
5.0
22219.340
22219.335
0.005
4
1
4
4.5
6.0
3
0
3
3.5
5.0
22226.818
22226.818
0.000
Table S4.
Observed transition frequencies
of
the
cis
-
37
ClC(O)OO radical. (in
MHz)
N
’
K
a
’
K
c
’
J
’
F
’
N
K
a
K
c
J
F
Observed
Calculated
O.-C.
3
0
3
3.5
2.0
2
0
2
2.5
1.0
17124.384
17124.379
0.005
3
0
3
3.5
3.0
2
0
2
2.5
2.0
17122.411
17122.413
-0.002
3
0
3
3.5
4.0
2
0
2
2.5
3.0
17122.321
17122.321
0.000
3
0
3
3.5
5.0
2
0
2
2.5
4.0
17124.270
17124.271
-0.001
3
1
3
3.5
2.0
2
1
2
2.5
1.0
16756.103
16756.104
-0.001
3
1
3
3.5
3.0
2
1
2
2.5
2.0
16754.747
16754.745
0.002
3
1
3
3.5
4.0
2
1
2
2.5
3.0
16755.027
16755.029
-0.002
3
1
3
3.5
5.0
2
1
2
2.5
4.0
16756.326
16756.329
-0.003
3
1
2
2.5
3.0
2
1
1
1.5
2.0
21987.593
21987.596
-0.003
3
1
2
2.5
4.0
2
1
1
1.5
3.0
21989.208
21989.208
0.000
3
1
2
3.5
3.0
2
1
1
2.5
2.0
21861.713
21861.713
0.000
3
1
2
3.5
4.0
2
1
1
2.5
3.0
21860.541
21860.540
0.001
3
1
2
3.5
5.0
2
1
1
2.5
4.0
21862.220
21862.217
0.003
4
0
4
3.5
3.0
3
0
3
2.5
2.0
21831.852
21831.856
-0.004
4
0
4
3.5
4.0
3
0
3
2.5
3.0
21832.298
21832.296
0.002
4
0
4
3.5
5.0
3
0
3
2.5
4.0
21833.493
21833.496
-0.003
4
0
4
4.5
3.0
3
0
3
3.5
2.0
21836.378
21836.378
0.000
4
0
4
4.5
4.0
3
0
3
3.5
3.0
21835.264
21835.264
0.000
4
0
4
4.5
5.0
3
0
3
3.5
4.0
21835.446
21835.446
0.000
4
0
4
4.5
6.0
3
0
3
3.5
5.0
21836.539
21836.538
0.001
4
1
4
3.5
2.0
3
1
3
2.5
1.0
21753.046
21753.042
0.004
4
1
4
3.5
3.0
3
1
3
2.5
2.0
21752.103
21752.102
0.001
4
1
4
3.5
4.0
3
1
3
2.5
3.0
21752.661
21752.662
-0.001
4
1
4
3.5
5.0
3
1
3
2.5
4.0
21753.650
21753.651
-0.001
4
1
4
4.5
3.0
3
1
3
3.5
2.0
21739.115
21739.114
0.001
4
1
4
4.5
4.0
3
1
3
3.5
3.0
21738.165
21738.166
-0.001
4
1
4
4.5
5.0
3
1
3
3.5
4.0
21738.420
21738.421
-0.001
4
1
4
4.5
6.0
3
1
3
3.5
5.0
21739.335
21739.336
-0.001
2
2
0
1.5
3.0
1
1
1
0.5
2.0
22240.892
22240.891
0.001
2
2
0
2.5
1.0
1
1
1
1.5
0.0
21860.232
21860.231
0.001
2
2
0
2.5
2.0
1
1
1
1.5
1.0
21867.047
21867.048
-0.001
2
2
0
2.5
3.0
1
1
1
1.5
2.0
21872.310
21872.310
0.000
2
2
0
2.5
4.0
1
1
1
1.5
3.0
21865.977
21865.978
-0.001
2
2
1
1.5
3.0
1
1
0
0.5
2.0
19058.733
19058.733
0.000
2
2
1
2.5
2.0
1
1
0
1.5
1.0
19070.678
19070.680
-0.002
2
2
1
2.5
3.0
1
1
0
1.5
2.0
19067.460
19067.458
0.002
2
2
1
2.5
4.0
1
1
0
1.5
3.0
19070.281
19070.280
0.001
3
2
2
2.5
2.0
2
1
1
1.5
2.0
23861.869
23861.870
-0.001
3
2
2
2.5
3.0
2
1
1
1.5
2.0
23862.384
23862.384
0.000
3
2
2
2.5
4.0
2
1
1
1.5
3.0
23865.937
23865.936
0.001
3
2
2
3.5
2.0
2
1
1
2.5
1.0
23947.889
23947.890
-0.001
N
’
K
a
’
K
c
’
J
’
F
’
N
K
a
K
c
J
F
Observed
Calculated
O.-C.
3
2
2
3.5
3.0
2
1
1
2.5
2.0
23944.576
23944.576
0.000
3
2
2
3.5
4.0
2
1
1
2.5
3.0
23942.796
23942.796
0.000
3
2
2
3.5
5.0
2
1
1
2.5
4.0
23946.138
23946.137
0.001
3
1
3
2.5
2.0
2
0
2
1.5
1.0
17205.764
17205.766
-0.002
3
1
3
2.5
3.0
2
0
2
1.5
2.0
17205.702
17205.700
0.002
3
1
3
2.5
4.0
2
0
2
1.5
3.0
17208.225
17208.224
0.001
3
1
3
3.5
2.0
2
0
2
2.5
1.0
17246.401
17246.400
0.001
3
1
3
3.5
3.0
2
0
2
2.5
2.0
17244.227
17244.227
0.000
3
1
3
3.5
4.0
2
0
2
2.5
3.0
17244.050
17244.050
0.000
3
1
3
3.5
5.0
2
0
2
2.5
4.0
17246.215
17246.216
-0.001
4
1
4
3.5
3.0
3
0
3
2.5
2.0
21851.733
21851.731
0.002
4
1
4
3.5
4.0
3
0
3
2.5
3.0
21852.175
21852.174
0.001
4
1
4
3.5
5.0
3
0
3
2.5
4.0
21853.357
21853.356
0.001
4
1
4
4.5
4.0
3
0
3
3.5
3.0
21859.980
21859.980
0.000
4
1
4
4.5
5.0
3
0
3
3.5
4.0
21860.149
21860.150
-0.001
4
1
4
4.5
6.0
3
0
3
3.5
5.0
21861.280
21861.281
-0.001