Supporting Information
DFT Study on Addition Reaction Mechanism of Guanine-Cytosine Base Pair
with OH Radical
Minjie Li, *[a] Ling Diao, [a] Xiaofei Liao, [b], Li Kou, [a] Wencong Lu[a]
Department of Chemistry, Innovative Drug Research Center, College of Science,
Shanghai University, Shanghai 200444, PR China
School of Information Science & Technology, Donghua University, Shanghai 201620,
P. R. China
Email: [email protected]
Table S1. The dihedral angles of guanine, reactant complex, TS and product between
five- and six-membered rings of guanine in G.C base pair.
Dihedral Angle
G.C
Reactant Complex
GC2.C(GC2-N3-C4-N9)
-179.998
-179.346
177.124
172.408
GC4.C(GN3-C4-N9-C8)
-179.997
177.503
159.353
134.770
GC5.C(GC6-C5-N7-C8)
-179.996
-172.724
-153.440
-131.371
GC8.C(GC8-N7-C5-C6)
-179.996
—
—
179.961
S1
TS
Product
Table S2. The dihedral angles (in °) between G base and C base of G.C, the reactant
complex, TS, product in G.C base pair.
Dihedral Angle
G.C
GC2.C(GC2-N2-CO2-C2)
-0.175
(GC2-N1-CN3-C2)
Reactant Complex
TS
Product
5.387
22.145
25.822
-0.024
0.794
-6.310
-14.807
(GC6-O6-CN4-C4)
-0.059
-0.566
-2.514
-9.787
GC4.C(GC2-N2-CO2-C2)
-0.175
0.170
4.154
8.376
(GC2-N1-CN3-C2)
-0.024
-0.842
3.158
9.646
(GC6-O6-CN4-C4)
-0.059
-2.753
-4.142
-7.015
GC5.C(GC2-N2-CO2-C2)
-0.175
0.170
0.881
-8.405
(GC2-N1-CN3-C2)
-0.024
-0.842
2.400
6.721
(GC6-O6-CN4-C4)
-0.059
-2.753
-2.375
-1.784
GC8.C(GC2-N2-CO2-C2)
-0.175
—
—
-0.100
(GC2-N1-CN3-C2)
-0.024
—
—
-0.287
(GC6-O6-CN4-C4)
-0.059
—
—
0.656
G.CC4(GC2-N2-CO2-C2)
-0.175
5.155
30.571
-14.482
(GC2-N1-CN3-C2)
-0.024
-1.340
31.026
-5.187
(GC6-O6-CN4-C4)
-0.059
6.486
70.431
85.765
G.CC5(GC2-N2-CO2-C2)
-0.175
2.241
—
6.632
(GC2-N1-CN3-C2)
-0.024
-0.270
—
7.249
(GC6-O6-CN4-C4)
-0.059
0.927
—
3.189
G.CC6(GC2-N2-CO2-C2)
-0.175
2.241
-0.300
-2.185
(GC2-N1-CN3-C2)
-0.024
-0.270
-1.436
-1.827
(GC6-O6-CN4-C4)
-0.059
0.927
-0.064
0.862
S2
Table S3. The angles (in °) of seven products in the hydroxylation of G.C. The
correlative planar angles of G.C base pair are given in parentheses.
Adduct
Angle
GC2.C
GC4.C
GC5.C
GC8.C
G.CC4
G.CC5
G.CC6
GN2C2N3
GN3C4N9
GC6C5N7
GN7C8N9
CN3C4C5
CC4C5C6
CC5C6N1
107.914
114.394
117.179
105.608
114.665
109.451
109.836
(120.035)
(126.166)
(131.424)
(112.891)
(121.686)
(116.927)
(120.225)
S3
Table S4. Transient absorption spectra
GC2.C-OH adduct
Excitation energies and oscillator strengths:
Excited State 1: 2.045-A
2.3008 eV
66B -> 73B
0.28628
67B -> 73B
0.25753
68B -> 73B
0.20484
69B -> 73B
0.65187
70B -> 73B
-0.19317
71B -> 73B
0.56704
Excited State 2: 2.051-A
2.3431 eV
64B -> 73B
-0.10783
66B -> 73B
-0.14883
67B -> 73B
-0.26841
69B -> 73B
-0.52534
70B -> 73B
-0.39451
71B -> 73B
0.65906
Excited State 3: 2.031-A
2.4805 eV
72B -> 73B
0.99831
Excited State 4: 2.035-A
2.7794 eV
66B -> 73B
0.14306
67B -> 73B
0.63447
68B -> 73B
-0.57448
69B -> 73B
-0.20303
70B -> 73B
-0.39752
Excited State 5: 2.029-A
2.8452 eV
65B -> 73B
-0.14482
66B -> 73B
-0.10386
67B -> 73B
0.20577
68B -> 73B
-0.27483
69B -> 73B
-0.11832
70B -> 73B
0.77716
71B -> 73B
0.47018
Excited State 6: 2.065-A
3.0204 eV
64B -> 73B
-0.12855
65B -> 73B
0.26033
66B -> 73B
0.73721
67B -> 73B
0.16260
68B -> 73B
0.34745
69B -> 73B
-0.39424
70B -> 73B
0.19673
Excited State 7: 2.080-A
3.2094 eV
73A -> 75A
-0.10324
S4
538.87 nm
f=0.0012
529.14 nm
f=0.0022
499.83 nm
f=0.0009
446.08 nm
f=0.0138
435.76 nm
f=0.0030
410.49 nm
f=0.0085
386.31 nm
f=0.0069
63B -> 73B
-0.11217
64B -> 73B
0.29767
65B -> 73B
0.63413
66B -> 73B
0.18555
67B -> 73B
-0.31006
68B -> 73B
-0.54468
69B -> 73B
0.11313
Excited State 8: 3.472-A
72A -> 74A
-0.66684
72A -> 75A
0.15062
72A -> 76A
0.12023
72B -> 74B
0.67880
72B -> 76B
-0.11974
Excited State 9: 2.043-A
62B -> 73B
0.10249
64B -> 73B
0.53855
65B -> 73B
0.37476
66B -> 73B
-0.39455
67B -> 73B
0.49171
68B -> 73B
0.32926
69B -> 73B
-0.16834
Excited State 10: 2.041-A
61B -> 73B
-0.21899
62B -> 73B
0.24553
63B -> 73B
0.38585
64B -> 73B
0.65446
65B -> 73B
-0.42295
66B -> 73B
0.29094
67B -> 73B
-0.14372
69B -> 73B
-0.11512
Excited State 11: 2.056-A
73A -> 75A
0.22648
73A -> 78A
-0.17358
61B -> 73B
-0.10671
62B -> 73B
-0.14754
63B -> 73B
0.82319
64B -> 73B
-0.19223
65B -> 73B
0.33072
66B -> 73B
-0.15002
Excited State 12: 2.073-A
73A -> 75A
-0.22954
73A -> 78A
0.18644
61B -> 73B
-0.27567
62B -> 73B
0.81153
3.5331 eV 350.92 nm
f=0.0000
3.5678 eV 347.51 nm
f=0.0087
3.7180 eV 333.47 nm
f=0.0008
3.8078 eV 325.61 nm
f=0.0246
4.0204 eV 308.39 nm
f=0.0077
S5
64B -> 73B
65B -> 73B
69B -> 73B
-0.29251
0.15396
0.13387
GC4.C-OH adduct
Excitation energies and oscillator strengths:
Excited State 1: 2.032-A
2.4772 eV
68B -> 73B
-0.15803
69B -> 73B
-0.15201
71B -> 73B
-0.50561
72B -> 73B
0.82108
Excited State 2: 2.028-A
2.8487 eV
64B -> 73B
-0.19641
69B -> 73B
0.94821
72B -> 73B
0.15247
Excited State 3: 2.035-A
3.0668 eV
67B -> 73B
-0.18907
71B -> 73B
0.82087
72B -> 73B
0.51639
Excited State 4: 2.043-A
3.1613 eV
73A -> 75A
0.37725
67B -> 73B
0.79065
68B -> 73B
-0.33369
70B -> 73B
-0.10337
71B -> 73B
0.21880
Excited State 5: 2.076-A
3.2449 eV
73A -> 75A
-0.13073
63B -> 73B
0.13613
65B -> 73B
0.36703
66B -> 73B
0.56303
67B -> 73B
-0.19272
68B -> 73B
-0.51126
70B -> 73B
0.40207
Excited State 6: 2.061-A
3.3268 eV
64B -> 73B
-0.11517
65B -> 73B
-0.35356
66B -> 73B
-0.48694
68B -> 73B
-0.27701
70B -> 73B
0.70889
Excited State 7: 2.142-A
3.5016 eV
72A -> 74A
-0.14269
73A -> 74A
0.30584
73A -> 75A
0.51037
65B -> 73B
0.14043
66B -> 73B
0.19463
S6
500.51 nm
435.23 nm
f=0.0066
f=0.0006
404.28 nm
f=0.0042
392.19 nm
f=0.0004
382.09 nm
f=0.0121
372.68 nm
f=0.0110
354.08 nm
f=0.1009
68B -> 73B
0.52579
70B -> 73B
0.46989
71B -> 74B
0.12183
Excited State 8: 3.335-A
71A -> 74A
-0.24264
72A -> 74A
0.59112
73A -> 74A
-0.16167
68B -> 73B
0.19842
70B -> 73B
0.15836
71B -> 74B
-0.52212
72B -> 74B
-0.37070
Excited State 9: 2.148-A
72A -> 74A
0.11365
73A -> 74A
0.39284
73A -> 75A
0.53034
65B -> 73B
-0.12147
66B -> 73B
-0.10559
67B -> 73B
-0.48144
68B -> 73B
-0.39355
69B -> 73B
-0.10935
70B -> 73B
-0.24714
71B -> 74B
-0.11880
Excited State 10: 2.089-A
72A -> 74A
0.10352
73A -> 74A
0.84449
73A -> 75A
-0.46894
67B -> 73B
0.14967
Excited State 11: 2.029-A
62B -> 73B
0.11171
63B -> 73B
-0.44034
64B -> 73B
0.74048
65B -> 73B
0.29538
66B -> 73B
-0.29070
69B -> 73B
0.20120
Excited State 12: 2.029-A
63B -> 73B
0.35649
64B -> 73B
-0.25425
65B -> 73B
0.71412
66B -> 73B
-0.53012
3.5349 eV 350.74 nm
f=0.0018
3.5919 eV 345.18 nm
f=0.0922
3.7344 eV 332.00 nm
f=0.0133
4.0680 eV 304.78 nm
4.1595 eV 298.08 nm
f=0.0047
f=0.0025
GC5.C-OH adduct
Excitation energies and oscillator strengths:
Excited State 1: 2.018-A
2.3575 eV 525.92 nm
73A -> 74A
0.95376
73A -> 75A
-0.28534
S7
f=0.0143
Excited State 2:
73A -> 74A
73A -> 75A
Excited State 3:
73A -> 76A
73A -> 77A
73A -> 78A
73A -> 79A
71B -> 73B
Excited State 4:
73A -> 76A
73A -> 77A
73A -> 78A
73A -> 79A
Excited State 5:
73A -> 76A
73A -> 77A
73A -> 78A
Excited State 6:
72A -> 74A
72A -> 76A
72B -> 74B
72B -> 75B
Excited State 7:
73A -> 77A
73A -> 78A
73A -> 84A
71B -> 73B
72B -> 73B
Excited State 8:
73A -> 77A
73A -> 78A
73A -> 79A
73A -> 80A
73A -> 81A
73A -> 82A
73A -> 83A
73A -> 84A
Excited State 9:
73A -> 77A
73A -> 79A
73A -> 80A
73A -> 81A
73A -> 82A
2.020-A
0.29210
0.94000
2.035-A
-0.27806
-0.23219
0.85895
-0.18386
0.24017
2.021-A
0.20059
0.74658
0.14885
-0.59012
2.026-A
0.93171
-0.24666
0.22261
3.464-A
0.67813
0.10010
-0.67704
-0.10621
2.082-A
0.11691
-0.20564
0.14963
0.90056
0.13515
2.027-A
0.46712
0.30424
0.69295
-0.19460
0.32409
0.11080
0.10303
0.11768
2.057-A
0.14514
0.18207
0.76246
0.16925
-0.32097
2.5961 eV 477.57 nm
f=0.0608
3.1117 eV 398.45 nm
f=0.0462
3.3514 eV 369.95 nm
f=0.0041
3.4387 eV 360.56 nm
f=0.0032
3.5338 eV 350.85 nm
f=0.0000
3.5544 eV 348.82 nm
f=0.0677
3.7031 eV 334.81 nm
f=0.0019
3.7916 eV 326.99 nm
f=0.0058
S8
73A -> 84A
-0.26325
69B -> 73B
0.30834
Excited State 10: 2.110-A
3.8279 eV 323.89 nm f=0.0010
73A -> 80A
-0.45612
73A -> 82A
0.10261
73A -> 83A
-0.16620
73A -> 84A
-0.21553
73A -> 86A
-0.10604
65B -> 73B
0.10062
69B -> 73B
0.75431
70B -> 73B
0.15936
Excited State 11: 2.052-A
3.9196 eV 316.32 nm f=0.0119
73A -> 77A
-0.14555
73A -> 80A
-0.22449
73A -> 81A
0.57128
73A -> 82A
-0.23159
73A -> 83A
-0.33331
73A -> 84A
-0.35650
73A -> 86A
-0.14154
73A -> 87A
-0.12342
67B -> 73B
-0.12651
68B -> 73B
0.19648
69B -> 73B
-0.40095
Excited State 12: 2.042-A
3.9379 eV 314.85 nm f=0.0070
73A -> 77A
-0.16983
73A -> 79A
-0.23245
73A -> 81A
0.61608
73A -> 82A
-0.23056
73A -> 84A
0.48037
73A -> 85A
-0.13144
73A -> 86A
0.17436
73A -> 87A
0.14160
73A -> 88A
0.12440
68B -> 73B
-0.20792
69B -> 73B
0.25967
GC8.C-OH adduct
Excitation energies and oscillator strengths:
Excited State 1: 2.053-A
2.9515 eV 420.07 nm
73A -> 74A
0.85075
73A -> 75A
0.49084
Excited State 2: 2.025-A
3.1735 eV 390.69 nm
73A -> 74A
0.24297
73A -> 75A
-0.33691
62B -> 73B
0.12526
S9
f=0.0285
f=0.0068
64B -> 73B
66B -> 73B
67B -> 73B
69B -> 73B
71B -> 73B
Excited State 3:
73A -> 74A
73A -> 75A
66B -> 73B
69B -> 73B
71B -> 73B
Excited State 4:
70A -> 75A
73A -> 75A
73A -> 76A
73A -> 77A
73A -> 78A
73A -> 79A
70B -> 73B
71B -> 73B
72B -> 73B
Excited State 5:
72A -> 74A
73A -> 76A
73A -> 77A
73A -> 78A
73A -> 79A
66B -> 73B
68B -> 73B
71B -> 73B
72B -> 73B
72B -> 74B
Excited State 6:
72A -> 74A
73A -> 76A
73A -> 78A
73A -> 79A
66B -> 73B
68B -> 73B
72B -> 74B
72B -> 76B
Excited State 7:
72A -> 74A
73A -> 76A
0.12386
0.17855
-0.24503
0.80646
-0.13275
2.056-A
-0.45892
0.72523
0.16931
0.41860
0.14440
2.112-A
-0.11270
-0.22520
0.18903
0.13028
0.28290
0.15510
-0.12544
0.82195
-0.22231
2.355-A
0.28345
-0.22603
-0.12672
-0.30883
-0.20144
-0.30203
0.54549
0.32649
0.27181
-0.28585
3.201-A
-0.59530
-0.15949
-0.19000
-0.11937
-0.15838
0.29720
0.59971
-0.10499
2.117-A
-0.14699
0.12008
3.1833 eV 389.48 nm
f=0.0135
3.4222 eV 362.29 nm
f=0.0199
3.5248 eV 351.75 nm
f=0.0045
3.5333 eV 350.91 nm
f=0.0020
3.6405 eV 340.57 nm
f=0.0084
S10
73A -> 78A
0.16019
68B -> 73B
-0.12579
71B -> 73B
0.11523
72B -> 73B
0.92862
72B -> 74B
0.14152
Excited State 8: 2.076-A
62B -> 73B
0.10696
64B -> 73B
-0.16225
65B -> 73B
-0.31519
66B -> 73B
0.54943
67B -> 73B
-0.53853
68B -> 73B
0.38854
69B -> 73B
-0.26898
Excited State 9: 2.057-A
73A -> 75A
0.13003
73A -> 77A
0.10497
66B -> 73B
-0.20277
67B -> 73B
-0.22257
70B -> 73B
0.91177
71B -> 73B
0.11255
Excited State 10: 2.044-A
73A -> 76A
0.40733
73A -> 77A
0.62601
73A -> 78A
0.23307
73A -> 79A
-0.37923
66B -> 73B
-0.16682
68B -> 73B
0.32712
69B -> 73B
0.10121
70B -> 73B
-0.12982
71B -> 73B
-0.20274
Excited State 11: 2.048-A
73A -> 76A
0.69463
73A -> 77A
-0.49960
73A -> 79A
0.33552
66B -> 73B
-0.15804
68B -> 73B
0.27886
71B -> 73B
-0.13062
Excited State 12: 2.063-A
73A -> 76A
-0.43506
73A -> 78A
0.63942
73A -> 79A
0.40254
66B -> 73B
-0.27624
67B -> 73B
-0.12613
68B -> 73B
0.25898
3.7800 eV 328.00 nm
f=0.0002
3.9124 eV 316.90 nm
f=0.0182
3.9596 eV 313.12 nm
f=0.1548
4.0666 eV 304.88 nm
f=0.0669
4.1591 eV 298.10 nm
f=0.1121
S11
71B -> 73B
-0.15782
G.CC4-OH
Excitation energies and oscillator strengths:
Excited State 1: 2.029-A
0.9511 eV 1303.57 nm
72B -> 73B
0.99883
Excited State 2: 2.063-A
1.1187 eV 1108.32 nm
71B -> 73B
0.99330
Excited State 3: 2.011-A
1.7432 eV 711.26 nm
61B -> 73B
-0.16553
64B -> 73B
-0.48121
67B -> 73B
0.13832
69B -> 73B
-0.12891
70B -> 73B
0.81797
Excited State 4: 2.043-A
2.0166 eV 614.81 nm
64B -> 73B
-0.19253
65B -> 73B
-0.45982
67B -> 73B
0.56624
69B -> 73B
0.61401
70B -> 73B
-0.14946
Excited State 5: 2.030-A
2.5983 eV 477.17 nm
64B -> 73B
-0.33025
65B -> 73B
0.61906
67B -> 73B
-0.18465
68B -> 73B
-0.35009
69B -> 73B
0.56390
Excited State 6: 2.028-A
2.6543 eV 467.11 nm
64B -> 73B
-0.34871
65B -> 73B
0.30674
66B -> 73B
-0.33126
68B -> 73B
0.79177
70B -> 73B
-0.13852
Excited State 7: 2.024-A
2.7366 eV 453.06 nm
61B -> 73B
0.13613
64B -> 73B
0.61898
65B -> 73B
0.39822
66B -> 73B
-0.13734
67B -> 73B
0.42181
68B -> 73B
0.12685
69B -> 73B
0.21495
70B -> 73B
0.41531
Excited State 8: 2.028-A
2.8447 eV 435.84 nm
64B -> 73B
-0.17207
65B -> 73B
0.26523
67B -> 73B
0.64899
S12
f=0.0006
f=0.0086
f=0.0067
f=0.0088
f=0.0553
f=0.0207
f=0.0013
f=0.0038
68B -> 73B
-0.38597
69B -> 73B
-0.47019
70B -> 73B
-0.30389
Excited State 9: 2.029-A
2.9936 eV
65B -> 73B
0.23839
66B -> 73B
0.92535
67B -> 73B
0.10385
68B -> 73B
0.25229
Excited State 10: 2.035-A
3.1132 eV
61B -> 73B
-0.19671
62B -> 73B
0.94746
63B -> 73B
-0.15045
64B -> 73B
0.10135
70B -> 73B
-0.10699
Excited State 11: 3.467-A
3.5031 eV
73A -> 74A
-0.68046
73A -> 76A
-0.10268
72B -> 74B
0.68456
Excited State 12: 2.080-A
3.7357 eV
72A -> 75A
-0.10320
60B -> 73B
-0.15390
62B -> 73B
0.15842
63B -> 73B
0.95577
.
C5
G C -OH
Excitation energies and oscillator strengths:
Excited State 1: 2.052-A
2.7815 eV
73A -> 74A
0.97947
73A -> 75A
0.15469
Excited State 2: 2.189-A
3.2784 eV
72B -> 73B
0.99336
Excited State 3: 3.438-A
3.4957 eV
72A -> 74A
-0.26335
72A -> 75A
0.63106
72B -> 73B
-0.10166
72B -> 74B
-0.53620
72B -> 75B
0.41607
Excited State 4: 2.062-A
3.7851 eV
73A -> 74A
-0.15799
73A -> 75A
0.96009
71B -> 73B
-0.14245
Excited State 5: 2.693-A
3.8551 eV
71A -> 74A
-0.36546
73A -> 75A
0.18359
73A -> 77A
0.23520
S13
414.17 nm
f=0.0015
398.26 nm
f=0.0036
353.92 nm
f=0.0000
331.89 nm
f=0.0002
445.74 nm
f=0.0295
378.18 nm
f=0.0034
354.68 nm
f=0.0000
327.56 nm
f=0.0024
321.61 nm
f=0.0068
73A -> 78A
71B -> 73B
71B -> 74B
71B -> 75B
Excited State 6:
72A -> 76A
72B -> 74B
72B -> 76B
Excited State 7:
71A -> 74A
73A -> 76A
73A -> 77A
73A -> 78A
73A -> 79A
73A -> 80A
71B -> 73B
Excited State 8:
73A -> 76A
73A -> 78A
73A -> 79A
73A -> 80A
73A -> 82A
Excited State 9:
65B -> 73B
66B -> 73B
69B -> 73B
70B -> 73B
Excited State 10:
72A -> 74A
72A -> 75A
72B -> 74B
Excited State 11:
71A -> 74A
73A -> 76A
73A -> 77A
73A -> 78A
73A -> 79A
73A -> 80A
73A -> 81A
Excited State 12:
65B -> 73B
66B -> 73B
67B -> 73B
68B -> 73B
0.13184
0.79589
-0.16170
-0.17380
3.459-A
0.67297
-0.12882
-0.66726
2.109-A
0.14277
-0.14975
0.82634
0.31204
0.26641
-0.19193
-0.20590
2.066-A
0.81901
-0.11507
0.47238
-0.12241
0.11930
2.238-A
0.14510
-0.33736
0.41675
0.80523
2.724-A
0.95143
0.15961
-0.20533
2.064-A
-0.11347
-0.51344
-0.21895
-0.27328
0.71142
-0.12045
0.21043
2.313-A
0.63198
0.65312
0.11163
-0.12191
3.9519 eV 313.73 nm
f=0.0001
3.9841 eV 311.19 nm
f=0.0134
4.2025 eV 295.03 nm
f=0.0220
4.2562 eV 291.30 nm
f=0.0006
4.2621 eV 290.90 nm
f=0.0154
4.3031 eV 288.13 nm
f=0.0192
4.4646 eV 277.71 nm
f=0.0002
S14
69B -> 73B
-0.14760
70B -> 73B
0.26722
.
C6
G C -OH
Excitation energies and oscillator strengths:
Excited State 1: 2.054-A
1.5960 eV
72B -> 73B
0.99853
Excited State 2: 2.119-A
2.0719 eV
71B -> 73B
0.98181
Excited State 3: 2.077-A
2.6607 eV
64B -> 73B
0.27588
67B -> 73B
0.15960
68B -> 73B
-0.13178
69B -> 73B
-0.23947
70B -> 73B
0.89334
Excited State 4: 2.075-A
2.8298 eV
64B -> 73B
0.37282
67B -> 73B
0.40599
69B -> 73B
0.81748
Excited State 5: 2.091-A
3.0730 eV
64B -> 73B
-0.10694
66B -> 73B
0.85194
67B -> 73B
0.42277
68B -> 73B
-0.12470
69B -> 73B
-0.20793
70B -> 73B
-0.10289
Excited State 6: 2.058-A
3.3645 eV
65B -> 73B
-0.15545
67B -> 73B
0.20436
68B -> 73B
0.95565
Excited State 7: 3.462-A
3.4984 eV
73A -> 74A
-0.67009
73A -> 75A
-0.14173
73A -> 76A
-0.10276
72B -> 74B
0.68036
Excited State 8: 2.068-A
3.5024 eV
61B -> 73B
-0.13132
64B -> 73B
0.85803
67B -> 73B
-0.16761
69B -> 73B
-0.31210
70B -> 73B
-0.32090
Excited State 9: 2.053-A
3.5114 eV
62B -> 73B
0.10677
66B -> 73B
-0.49445
67B -> 73B
0.73590
S15
776.83 nm
f=0.0039
598.42 nm
f=0.0218
465.98 nm
f=0.0078
438.14 nm
f=0.0071
403.47 nm
f=0.0009
368.51 nm
f=0.0006
354.40 nm
f=0.0000
354.00 nm
f=0.0001
353.09 nm
f=0.0004
68B -> 73B
-0.15238
69B -> 73B
-0.33523
70B -> 73B
-0.25215
Excited State 10: 2.053-A
3.6618 eV 338.59 nm f=0.0012
65B -> 73B
0.98130
68B -> 73B
0.14466
Excited State 11: 2.046-A
3.7729 eV 328.62 nm f=0.0169
61B -> 73B
0.10974
62B -> 73B
0.96295
63B -> 73B
0.12938
66B -> 73B
0.10371
Excited State 12: 3.466-A
3.9566 eV 313.36 nm f=0.0000
73A -> 75A
-0.10698
73A -> 76A
0.66230
73A -> 77A
-0.12635
72B -> 75B
0.66495
72B -> 76B
-0.10858
S16
Figure S1. Fluctuation of the NBO charges along the hydroxylation at GC4.C site.
S17
Figure S2. Fluctuation of the NBO charges along the hydroxylation at GC5.C site.
S18
Figure S3. Fluctuation of the NBO charges along the hydroxylation at GC8.C site.
S19
Figure S4. Fluctuation of the NBO charges along the hydroxylation at G.CC4 site.
S20
Figure S5. Fluctuation of the NBO charges along the hydroxylation at G.CC5 site.
S21
Figure S6. Fluctuation of the NBO charges along the hydroxylation at G.CC6 site.
S22