Table 4.

Possible cross-peak assignments of the 9-TBAE HETCOR spectrum, based on the carbon assignments from Table 3, along with the corresponding predicted ¹H chemical shifts. All shifts in ppm. Listed atom pairs correspond to hydrogens either directly bonded to the carbon or on nearest-neighbor carbons.

1H/ 13C Expt.	Cross-Peak Assignment	2-Body PBE0 1H	GIPAW PBE 1H
0.68/28.63	HMe / CMe	0.89	0.67
0.65/83.21	HMe / C1	0.89	0.67
0.79/ 169.94	HMe / C2	0.89	0.67
7.41 / 129.22	H5 /C3	7.45	6.82
7.72/ 127.70	H5 / C4,C9	7.45	6.82
	H10 / C4,C9	7.22	6.42
7.70/ 124.20	H5 / C5	7.45	6.82
	H6 / C5	7.76	7.27
7.31/ 128.84	H5 / C6	7.45	6.82
	H6 / C6	7.76	7.27
	H7 /C6	6.77	6.42
7.37/ 123.42	H6 /C7	7.76	7.27
	H7 /C7	6.77	6.42
	H8 /C7	6.95	6.33
6.90/ 130.94	H7 /C8	6.77	6.42
	H8 /C8	6.95	6.33
	H10 / C8	7.22	6.42
6.90/ 130.62	H8 / C10	6.95	6.33
	H10 / C10	7.22	6.42