Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes
Table 7
Electronic structural data for Lewis acid/maleic anhydride complexes [45].
LA/MA complex
d(C1=O)a
d(C1−C2)a
d(C2=C3)a
q(O)b
q(C3)c
δ(H)d
Δδ(H)e
Uncoordinated maleic anhydride
1.223
1.499
1.351
−0.496
−0.250
6.25
0.00
/MA
1.248
1.488
1.354
−0.583
−0.215
7.02
0.77
/MA
1.243
1.488
1.354
−0.557
−0.221
6.94
0.69
Pt-doped phenaline/MA
1.249
1.486
1.356
−0.584
−0.229
6.80
0.55
Pt-doped sumanene/MA
1.249
1.484
1.356
−0.577
−0.221
6.71
0.46
Pt-doped corannulene/MA
1.278
1.440
1.384
−0.643
−0.311
5.53
−0.72
Pt-doped C24 fullerene PPP isomer/MA
1.254
1.472
1.363
−0.595
−0.266
6.30
0.05
Pt-doped C24 fullerene HPP isomer/MA
1.245
1.479
1.359
−0.552
−0.250
6.39
0.14
(5,0) Pt-doped SWCNT/MA
1.265
1.451
1.376
−0.604
−0.297
5.63
−0.62
AlMe3/MA
1.238
1.487
1.355
−0.597
−0.245
6.36
0.11
AlCl3/MA
1.245
1.490
1.353
−0.675
−0.225
6.60
0.35
BBr3/MA
1.256
1.486
1.354
−0.569
−0.234
6.38
0.12
BCl3/MA
1.254
1.489
1.353
−0.555
−0.233
6.40
0.15
BF3/MA
1.244
1.492
1.352
−0.561
−0.234
6.48
0.23
SnCl4/MA
1.241
1.492
1.352
−0.622
−0.233
6.46
0.20
TiCl4/MA
1.237
1.492
1.352
−0.508
−0.236
6.41
0.16
aBond length (in Å) between atoms X and Y.
bPartial charge on O atom.
cPartial charge on C3 atom.
dChemical shift (in ppm) on H atom (referenced to tetramethylsilane).
eDifference in chemical shift (in ppm) on H atom relative to uncoordinated maleic anhydride (referenced to tetramethylsilane).
