Atom position
B3LYP/6-311
+G(d,p) (ppm)
TMS B3LYP/
6-311+G
(2d,p) GIAO (ppm)
Shift (ppm)
B3LYP/6-311
+G(d,p) (ppm)
TMS B3LYP/
6-311+G
(2d,p) GIAO (ppm)
Shift (ppm)
B3LYP/
6-311+
G(d,p) (ppm)
TMS B3LYP/
6-311+G
(2d,p) GIAO (ppm)
Shift (ppm)
Gas
DMSO
CCl
4
C3
22.62
205.09
182.47
28.27
210.74
182.47
25.18
207.65
182.47
C4
120.66
61.80
58.86
118.88
63.57
55.31
119.71
62.74
56.97
C10
148.14
34.32
113.82
148.65
33.81
114.84
148.39
34.06
114.33
C12
163.67
18.79
144.88
164.76
17.70
147.06
164.19
18.26
145.93
C16
165.71
16.75
148.96
166.59
15.86
150.73
166.16
16.29
149.87
N6
211.70
46.69
165.01
211.68
46.71
164.97
211.56
46.83
164.73
O1
103.74
423.74
320
86.20
406.20
320
93.93
413.93
320
O2
248.16
568.16
320
135.97
455.97
320
194.73
514.73
320
H5
28.85
3.03
25.82
28.82
3.05
25.77
28.87
3.00
25.87
H7
28.16
3.71
24.45
27.60
4.27
23.33
27.96
3.91
24.05
H8
28.17
3.70
24.47
27.97
3.90
24.07
28.09
3.78
24.31
H9
28.69
3.18
25.51
28.03
3.84
24.19
28.35
3.52
24.83
H11
31.15
0.72
30.43
30.99
0.88
30.11
31.09
0.78
30.31
H13
29.92
1.95
27.97
30.76
1.12
29.64
30.26
1.61
28.65
H14
31.74
0.13
31.61
31.55
0.32
31.23
31.66
0.21
31.45
H15
31.74
0.14
31.6
31.80
0.07
31.73
31.76
0.11
31.65
H17
32.14
0.26
31.88
31.59
0.28
31.31
31.93
0.05
31.88
H18
31.96
0.08
31.88
31.87
0.01
31.86
31.93
0.05
31.88
H19
31.13
0.74
30.39
31.20
0.68
30.52
31.14
0.73
30.41
Table 4:
Calculated
1
H and
13
C NMR chemical shifts (ppm) of L-Valine.
