Table 2 (continued)
Molecule
Bond
R
a
WBO
b
MIEN
c
W
d
M
e
K
f
ρ c
g
BDE
h
PAM
C 2 –N 7
1.477
0.9191
0.1475
0.62
0.10
0.06
1.1958
217.54
C 4 –N 9
1.477
0.9191
0.1475
0.62
0.10
0.06
1.1958
217.54
C 6 –N 10
1.474
0.9241
0.1501
0.63
0.10
0.06
1.2627
262.69
C 3 –O 8
1.340
1.0529
0.3040
0.79
0.23
0.18
1.3156
354.45
O 8 –C 17
1.453
0.8424
0.2252
0.58
0.16
0.09
1.0756
263.82
C 17 –H 20
1.090
0.9267
0.3626
0.85
0.33
0.30
0.9198
398.18
C 17 –H 21
1.090
0.9267
0.3626
0.85
0.33
0.28
0.9198
398.18
C 17 –H 22
1.090
0.9305
0.3856
0.85
0.35
0.28
0.9158
398.18
AMNA
N 2 –N 4
1.422
0.9807
0.1603
0.69
0.11
0.08
0.3241
107.87
N 2 –N 3
1.397
1.0575
0.2451
0.76
0.18
0.13
0.3306
248.42
C 1 –N 2
1.463
0.9571
0.2703
0.65
0.18
0.12
0.2575
233.11
C 1 –H 7
1.088
0.9131
0.3737
0.84
0.34
0.29
0.2807
376.14
C 1 –H 8
1.099
0.9240
0.3729
0.84
0.34
0.29
0.2718
376.41
C 1 –H 9
1.090
0.9141
0.3713
0.84
0.34
0.29
0.2789
376.59
N 3 –H 10
1.018
0.8192
0.3215
0.81
0.32
0.25
0.3333
315.18
N 3 –H 11
1.024
0.8231
0.3109
0.80
0.30
0.24
0.3274
314.42
AMNFMC
N 7 =N 8
1.244
1.4789
0.2938
1.19
0.24
0.28
0.4313
141.55
N 5 –N 11
1.449
0.9167
0.1381
0.63
0.10
0.06
0.3031
124.16
C 1 –O 3
1.361
0.9845
0.2689
0.72
0.20
0.14
0.3014
326.62
C 1 –N 5
1.414
0.9998
0.1857
0.71
0.13
0.09
0.2963
320.40
O 3 –C 4
1.443
0.8441
0.1903
0.58
0.13
0.08
0.2393
264.75
C 4 –N 7
1.454
0.9896
0.2696
0.68
0.19
0.13
0.2683
267.37
C 4 –H 15
1.093
0.9075
0.3719
0.83
0.34
0.28
0.2853
358.88
N 5 –C 6
1.444
0.9583
0.2199
0.66
0.15
0.10
0.2701
330.94
C 6 –F 10
1.378
0.8574
0.2802
0.62
0.20
0.13
0.2465
418.79
NMDACB
C 1 –N 2
1.479
0.9456
0.2486
0.64
0.17
0.11
0.2590
196.21
C 1 –N 3
1.479
0.9685
0.3084
0.66
0.21
0.14
0.2704
170.88
C 1 –H 10
1.098
0.9004
0.3552
0.82
0.32
0.27
0.2774
367.45
N 2 –N 6
1.389
0.9756
0.1878
0.70
0.14
0.10
0.3469
157.49
N 3 –C 5
1.455
1.0026
0.3014
0.69
0.21
0.14
0.2704
294.30
C 5 –H 14
1.106
0.9212
0.3525
0.83
0.32
0.27
0.2666
378.11
a
R is the bond length (in Å)
b WBO is the Wiberg bond order, defined in Refs. [21, 22]
c
MIEN is the Mulliken interatomic electron number, defined in Ref. [13]
d W = WBO/R (in Å
−1
), rounded to the second decimal place for optimal sensitivity
e
M = MIEN/R (in Å
−1 ), rounded to the second decimal place for optimal sensitivity
f K = W × M (in Å
−2 ), rounded to the second decimal place for optimal sensitivity
g ρ c is the electron density at the bond critical point within Bader’s atoms-in-molecules analysis, defined
in Refs. [14, 15]
h BDE (in kJ/mol) is the bond dissociation energy calculated according to Eq. (1)
48
G.-X. Wang et al.
Molecule
Bond
R
a
WBO
b
MIEN
c
W
d
M
e
K
f
ρ c
g
BDE
h
PAM
C 2 –N 7
1.477
0.9191
0.1475
0.62
0.10
0.06
1.1958
217.54
C 4 –N 9
1.477
0.9191
0.1475
0.62
0.10
0.06
1.1958
217.54
C 6 –N 10
1.474
0.9241
0.1501
0.63
0.10
0.06
1.2627
262.69
C 3 –O 8
1.340
1.0529
0.3040
0.79
0.23
0.18
1.3156
354.45
O 8 –C 17
1.453
0.8424
0.2252
0.58
0.16
0.09
1.0756
263.82
C 17 –H 20
1.090
0.9267
0.3626
0.85
0.33
0.30
0.9198
398.18
C 17 –H 21
1.090
0.9267
0.3626
0.85
0.33
0.28
0.9198
398.18
C 17 –H 22
1.090
0.9305
0.3856
0.85
0.35
0.28
0.9158
398.18
AMNA
N 2 –N 4
1.422
0.9807
0.1603
0.69
0.11
0.08
0.3241
107.87
N 2 –N 3
1.397
1.0575
0.2451
0.76
0.18
0.13
0.3306
248.42
C 1 –N 2
1.463
0.9571
0.2703
0.65
0.18
0.12
0.2575
233.11
C 1 –H 7
1.088
0.9131
0.3737
0.84
0.34
0.29
0.2807
376.14
C 1 –H 8
1.099
0.9240
0.3729
0.84
0.34
0.29
0.2718
376.41
C 1 –H 9
1.090
0.9141
0.3713
0.84
0.34
0.29
0.2789
376.59
N 3 –H 10
1.018
0.8192
0.3215
0.81
0.32
0.25
0.3333
315.18
N 3 –H 11
1.024
0.8231
0.3109
0.80
0.30
0.24
0.3274
314.42
AMNFMC
N 7 =N 8
1.244
1.4789
0.2938
1.19
0.24
0.28
0.4313
141.55
N 5 –N 11
1.449
0.9167
0.1381
0.63
0.10
0.06
0.3031
124.16
C 1 –O 3
1.361
0.9845
0.2689
0.72
0.20
0.14
0.3014
326.62
C 1 –N 5
1.414
0.9998
0.1857
0.71
0.13
0.09
0.2963
320.40
O 3 –C 4
1.443
0.8441
0.1903
0.58
0.13
0.08
0.2393
264.75
C 4 –N 7
1.454
0.9896
0.2696
0.68
0.19
0.13
0.2683
267.37
C 4 –H 15
1.093
0.9075
0.3719
0.83
0.34
0.28
0.2853
358.88
N 5 –C 6
1.444
0.9583
0.2199
0.66
0.15
0.10
0.2701
330.94
C 6 –F 10
1.378
0.8574
0.2802
0.62
0.20
0.13
0.2465
418.79
NMDACB
C 1 –N 2
1.479
0.9456
0.2486
0.64
0.17
0.11
0.2590
196.21
C 1 –N 3
1.479
0.9685
0.3084
0.66
0.21
0.14
0.2704
170.88
C 1 –H 10
1.098
0.9004
0.3552
0.82
0.32
0.27
0.2774
367.45
N 2 –N 6
1.389
0.9756
0.1878
0.70
0.14
0.10
0.3469
157.49
N 3 –C 5
1.455
1.0026
0.3014
0.69
0.21
0.14
0.2704
294.30
C 5 –H 14
1.106
0.9212
0.3525
0.83
0.32
0.27
0.2666
378.11
a
R is the bond length (in Å)
b WBO is the Wiberg bond order, defined in Refs. [21, 22]
c
MIEN is the Mulliken interatomic electron number, defined in Ref. [13]
d W = WBO/R (in Å
−1
), rounded to the second decimal place for optimal sensitivity
e
M = MIEN/R (in Å
−1 ), rounded to the second decimal place for optimal sensitivity
f K = W × M (in Å
−2 ), rounded to the second decimal place for optimal sensitivity
g ρ c is the electron density at the bond critical point within Bader’s atoms-in-molecules analysis, defined
in Refs. [14, 15]
h BDE (in kJ/mol) is the bond dissociation energy calculated according to Eq. (1)
48
G.-X. Wang et al.