Table 7. DFT Calculated Aromaticity Indices and Orbital Properties for HMBs 6 and 7.

entry	structure	CR	HOMA	NICS(1)ZZ	pEDA	HOMOa	LUMOa	FMO gap	VIPa	VEAa
1	6a	C–H	0.81	–4.2	0.858	–5.317	–3.261	2.060	7.01	1.59
2	6b	C–F	0.77	–6.3	1.088	–5.524	–3.369	2.160	7.22	1.68
3	6cchair	C–NO				–6.321	–4.804	1.520
4	6cplanar		0.44	5.3	0.840	–6.217	–5.313	0.900	7.80	3.72
5	6dboat	C–SO2F				–6.385	–4.762	1.620
6	6dplanar		0.69	3.5	1.022	–6.312	–4.722	1.590	7.89	3.23
7	7boat	N				–6.037	–4.263	1.770
8	7planar		0.75	4.8	1.003	–5.991	–4.439	1.550	7.73	2.72

^aElectron volts (eV).