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).

Journal of Nanotechnology

Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 7