Supporting Information
Contents
Figure S1. The crystalline structures of the studied compounds DPTTA, DPTTACH3 and
DPTTACl
Table S1. The optimized bond lengths (Å), bond angels (°), dihedral angles (°) of DPTTA in
neutral and ionic states based on B3LYP/6-31G(d,p) and its corresponding experimental
values
Table S2. The optimized bond lengths (Å), bond angels (°), dihedral angles (°) of DPTTACH3 in
neutral and ionic states based on B3LYP/6-31G(d,p) and its corresponding experimental
values
Table S3. The optimized bond lengths (Å), bond angels (°), dihedral angles (°) of DPTTACl in
neutral and ionic states based on B3LYP/6-31G(d,p) and its corresponding experimental
values
1
DPTTA
DPTTACH3
DPTTACl
2
Figure S1. The crystalline structures of the studied compounds DPTTA, DPTTACH3 and
DPTTACl
3
Table S1. The optimized bond lengths (Å), bond angels (°), dihedral angles (°) of DPTTA in
neutral and ionic states based on B3LYP/6-31G(d,p) and its corresponding experimental
values
Expt
Neutral
Anion
Cation
R(C1-C2)
1.386
1.395
1.381
1.378
R(C2-C3)
1.401
1.408
1.425
1.426
R(C3-S4)
1.744
1.761
1.766
1.749
R(S4-C5)
1.749
1.769
1.775
1.768
R(C5-C6)
1.409
1.419
1.413
1.412
R(C6-C7)
1.367
1.380
1.394
1.386
R(C3-C7)
1.410
1.416
1.401
1.407
R(C5-C8)
1.405
1.411
1.421
1.420
R(C8-C9)
1.498
1.504
1.497
1.493
R(C9-C10)
1.387
1.403
1.406
1.406
R(C10-C11)
1.385
1.396
1.395
1.394
R(C11-C12)
1.375
1.396
1.397
1.397
R(C12-R)
0.951
1.087
1.088
1.086
A(C1-C2-C3)
136.47
136.97
137.54
136.80
A(S4-C5-C8)
125.01
124.74
124.45
124.99
D(C1-C2-C3-S4)
1.77
1.54
3.29
9.51
D(C3-S4-C5-C8)
178.02
179.10
178.66
178.05
D(S4-C5-C8-C9)
178.40
178.01
175.83
170.40
4
Table S2. The optimized bond lengths (Å), bond angels (°), dihedral angles (°) of DPTTACH3 in
neutral and ionic states based on B3LYP/6-31G(d,p) and its corresponding experimental
values
Expt
Neutral
Anion
Cation
R(C1-C2)
1.389
1.395
1.381
1.378
R(C2-C3)
1.404
1.408
1.425
1.426
R(C3-S4)
1.742
1.761
1.766
1.749
R(S4-C5)
1.754
1.770
1.775
1.768
R(C5-C6)
1.409
1.419
1.413
1.411
R(C6-C7)
1.377
1.380
1.394
1.387
R(C3-C7)
1.411
1.415
1.401
1.407
R(C5-C8)
1.406
1.412
1.421
1.421
R(C8-C9)
1.501
1.502
1.497
1.489
R(C9-C10)
1.396
1.402
1.406
1.406
R(C10-C11)
1.398
1.395
1.394
1.392
R(C11-C12)
1.388
1.401
1.401
1.402
R(C12-R)
1.508
1.511
1.512
1.509
A(C1-C2-C3)
136.80
137.00
137.54
136.81
A(S4-C5-C8)
124.60
124.78
124.48
125.03
D(C1-C2-C3-S4)
2.52
2.20
3.24
10.36
D(C3-S4-C5-C8)
–176.46
–178.82
–178.27
–177.50
D(S4-C5-C8-C9)
175.79
177.15
175.81
175.53
5
Table S3. The optimized bond lengths (Å), bond angels (°), dihedral angles (°) of DPTTACl in
neutral and ionic states based on B3LYP/6-31G(d,p) and its corresponding experimental
values
Expt
Neutral
Anion
Cation
R(C1-C2)
1.381
1.394
1.379
1.376
R(C2-C3)
1.410
1.408
1.426
1.428
R(C3-S4)
1.743
1.761
1.766
1.749
R(S4-C5)
1.744
1.771
1.776
1.769
R(C5-C6)
1.407
1.418
1.410
1.410
R(C6-C7)
1.374
1.381
1.394
1.388
R(C3-C7)
1.400
1.414
1.399
1.406
R(C5-C8)
1.411
1.413
1.424
1.421
R(C8-C9)
1.492
1.500
1.491
1.487
R(C9-C10)
1.392
1.404
1.409
1.408
R(C10-C11)
1.392
1.394
1.394
1.391
R(C11-C12)
1.140
1.085
1.086
1.085
R(C12-R)
1.743
1.759
1.770
1.745
A(C1-C2-C3)
136.04
136.65
137.02
135.90
A(S4-C5-C8)
124.89
124.71
124.45
124.58
D(C1-C2-C3-S4)
2.03
4.90
8.14
11.52
D(C3-S4-C5-C8)
179.89
179.07
179.66
179.90
D(S4-C5-C8-C9)
165.07
168.76
168.82
163.94
6
7