| 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) |
| 4-Nitrophenol |
2,6-Nitrophenol |
2,4,6-Nitrophenol |
| C1 |
8.61 |
173.84 |
165.23 |
16.23 |
166.22 |
149.99 |
8.838 |
173.62 |
164.78 |
| C2 |
61.28 |
121.17 |
59.89 |
39.87 |
142.58 |
102.71 |
40.77 |
141.68 |
100.91 |
| C3 |
49.78 |
132.67 |
82.89 |
43.39 |
139.06 |
95.67 |
46.62 |
135.84 |
89.22 |
| C4 |
32.70 |
149.75 |
117.05 |
57.09 |
125.37 |
68.28 |
38.32 |
144.13 |
105.81 |
| C5 |
50.59 |
131.87 |
81.28 |
45.32 |
137.14 |
91.82 |
47.57 |
134.89 |
87.32 |
| C6 |
60.71 |
121.75 |
61.04 |
38.75 |
143.71 |
104.96 |
39.53 |
142.92 |
103.39 |
| N9 |
144.60 |
403.00 |
258.4 |
140.59 |
398.99 |
258.4 |
135.74 |
394.14 |
258.40 |
| N12 |
- |
- |
- |
144.66 |
403.06 |
258.4 |
138.40 |
396.80 |
258.40 |
| N15 |
- |
- |
- |
- |
- |
- |
141.99 |
400.39 |
258.40 |
| O10 |
351.77 |
671.77 |
320 |
367.36 |
687.36 |
320 |
370.92 |
690.92 |
320.0 |
| O11 |
353.39 |
673.39 |
320 |
452.81 |
772.81 |
320 |
448.08 |
768.08 |
320.0 |
| O13 |
- |
- |
- |
384.59 |
704.59 |
320 |
371.00 |
693.00 |
322.0 |
| O14 |
- |
- |
- |
336.58 |
656.58 |
320 |
374.94 |
694.93 |
319.0 |
| O16 |
- |
- |
- |
- |
- |
- |
400.21 |
720.21 |
320.0 |
| O17 |
- |
- |
- |
- |
- |
- |
315.40 |
635.40 |
320.0 |
| O18(12)(15) |
196.50 |
123.49 |
73.01 |
183.18 |
136.81 |
46.37 |
156.37 |
163.62 |
7.25 |
| H7 |
23.73 |
8.14 |
15.59 |
23.42 |
8.46 |
14.96 |
22.46 |
9.41 |
13.05 |
| H8 |
23.87 |
8.01 |
15.86 |
23.60 |
8.28 |
15.32 |
22.85 |
9.02 |
13.83 |
| H13 |
28.10 |
3.77 |
24.33 |
- |
- |
- |
- |
- |
- |
| H14 |
25.22 |
6.65 |
18.57 |
- |
- |
- |
- |
- |
- |
| H15 |
24.90 |
6.98 |
17.92 |
- |
- |
- |
- |
- |
- |
| H16 |
- |
- |
- |
23.63 |
8.25 |
15.38 |
- |
- |
- |
| H17 |
- |
- |
- |
24.77 |
7.10 |
16.67 |
- |
- |
- |
| H19 |
- |
- |
- |
- |
- |
|
21.12 |
10.75 |
10.37 |
|
