Research Article
Influence of Pyrazine Ring Doping on the 15N and 11B NMR and Electronic Structure Parameters in Zigzag Boron Nitride Nanotube: A DFT Study
Table 5
The B3LYP/6-311G** calculated NMR parameters of the perfect model and model (b) of PD-BNNT.
| | CSI (ppm) | CSA (ppm) | | CSI (ppm) | CSA (ppm) | Nuclei | | | | | Nuclei | | | | | | Perfect | Doped | Perfect | Doped | | Perfect | Doped | Perfect | Doped |
| Layer 1 | | | | | Layer 1 | | | | | B1 | 64 | — | 60 | — | N1 | 75 | — | 242 | — | B11 | — | 65 | — | 59 | N11 | — | 89 | — | 257 | B12 | — | 74 | — | 54 | N12 | — | 28 | — | 194 | B13 | — | 74 | — | 54 | N13 | — | 89 | — | 257 | B14 | — | 65 | — | 59 | N14 | — | 73 | — | 244 | B15 | — | 64 | — | 60 | N15 | — | 73 | — | 238 | B16 | — | 64 | — | 60 | N16 | — | 73 | — | 244 | Layer 2 | | | | | Layer 2 | | | | | B2 | 69 | — | 43 | — | N2 | 111 | — | 195 | — | B21 | — | 69 | — | 55 | N21 | — | 105 | — | 209 | B22 | — | — | — | — | N22 | — | — | — | — | B23 | — | 69 | — | 55 | N23 | — | — | — | — | B24 | — | 70 | — | 44 | N24 | — | 105 | — | 209 | B25 | — | 69 | — | 44 | N25 | — | 110 | — | 195 | B26 | — | 70 | — | 44 | N26 | — | 110 | — | 195 | Layer 3 | | | | | Layer 3 | | | | | B3 | 69 | — | 39 | — | N3 | 115 | — | 187 | — | B31 | — | 68 | — | 40 | N31 | — | 115 | — | 124 | B32 | — | — | — | — | N32 | — | 101 | — | 92 | B33 | — | — | — | — | N33 | — | 115 | — | 124 | B34 | — | 68 | — | 40 | N34 | — | 115 | — | 188 | B35 | — | 70 | — | 38 | N35 | — | 113 | — | 187 | B36 | — | 70 | — | 38 | N36 | — | 115 | — | 188 | Layer 4 | | | | | Layer 4 | | | | | B4 | 70 | — | 46 | — | N4 | 148 | — | 94 | — | B41 | — | 74 | — | 39 | N41 | — | 153 | — | 86 | B42 | — | 77 | — | 44 | N42 | — | 163 | — | 74 | B43 | — | 74 | — | 39 | N43 | — | 163 | — | 74 | B44 | — | 71 | — | 44 | N44 | — | 153 | — | 86 | B45 | — | 69 | — | 46 | N45 | — | 147 | — | 98 | B46 | — | 71 | — | 44 | N46 | — | 147 | — | 98 |
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