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 7

The B3LYP/6-311G** calculated NMR parameters of the perfect model and model (d) of PD-BNNT.

CSI (ppm)CSA (ppm)CSI (ppm)CSA (ppm)
NucleiNuclei
PerfectDopedPerfectDopedPerfectDopedPerfectDoped

Layer 1Layer 1
 B16460N175242
 B116558N1176263
 B127054N1259224
 B137354N1388241
 B146657N1474242
 B156458N1574243
 B166459N1675245
Layer 2Layer 2
 B26943N2111195
 B217442N21119199
 B22N22
 B237549N23112137
 B247044N24115195
 B256943N25110194
 B266845N26110198
Layer 3Layer 3
 B36939N3115187
 B316842N316497
 B32N32
 B33N33114136
 B347042N34113184
 B356941N35115188
 B366841N36113182
Layer 4Layer 4
 B47046N414894
 B417047N4115577
 B427057N4215294
 B437444N43141119
 B447045N4415192
 B457045N4514895
 B467045N4614994