Table III.

Comparison of non-nearest-neighbor (transition-dipole) couplings between DFT (B3LYP/6-31G**) and the spectroscopic map. Chromophore numbers are as in Figure 1.

Labeled chromophores	DFT coupling (cm−1)	Map coupling (cm−1)
1,3	−5.3	−4.6
1,4	−0.5	−2.7
1,5	−0.5	−0.8
1,6	−1.2	−0.4
1,7	1.2	1.0
2,4	−4.3	−3.9
2,5	0.0	−2.6
2,6	0.9	−0.5
2,7	−0.9	0.5
3,5	−3.5	−3.2
3,6	−5.3	−6.4
3,7	1.9	0.0
4,6	2.7	2.8
4,7	5.0	5.6
5,7	−1.4	−1.3