Journal of Nanotechnology / 2010 / Article / Tab 7

Review Article

Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 7

Electronic structural data for Lewis acid/maleic anhydride complexes [45].

LA/MA complexd(C1=O)ad(C1−C2)ad(C2=C3)aq(O)bq(C3)cδ(H)dΔδ(H)e

Uncoordinated maleic anhydride1.2231.4991.351−0.496−0.2506.250.00

P t M e 3 + /MA1.2481.4881.354−0.583−0.2157.020.77

P t P h 3 + /MA1.2431.4881.354−0.557−0.2216.940.69

Pt-doped phenaline/MA1.2491.4861.356−0.584−0.2296.800.55

Pt-doped sumanene/MA1.2491.4841.356−0.577−0.2216.710.46

Pt-doped corannulene/MA1.2781.4401.384−0.643−0.3115.53−0.72

Pt-doped C24 fullerene PPP isomer/MA1.2541.4721.363−0.595−0.2666.300.05

Pt-doped C24 fullerene HPP isomer/MA1.2451.4791.359−0.552−0.2506.390.14

(5,0) Pt-doped SWCNT/MA1.2651.4511.376−0.604−0.2975.63−0.62

AlMe3/MA1.2381.4871.355−0.597−0.2456.360.11

AlCl3/MA1.2451.4901.353−0.675−0.2256.600.35

BBr3/MA1.2561.4861.354−0.569−0.2346.380.12

BCl3/MA1.2541.4891.353−0.555−0.2336.400.15

BF3/MA1.2441.4921.352−0.561−0.2346.480.23

SnCl4/MA1.2411.4921.352−0.622−0.2336.460.20

TiCl4/MA1.2371.4921.352−0.508−0.2366.410.16

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).

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