Table 2.

Some physicochemical properties of compounds 1–4

Compound	Atomic chargesa		Torsion anglesb		logP
	qA	qB	θA	θB
1a	−0.086	−0.032	76.79	−51.12	4.80
1b	−0.081	−0.041	76.76	−51.27	4.76
1c	−0.082	−0.047	−76.83	51.58	5.15
1d	−0.092	−0.053	76.90	−51.53	4.33
1e	−0.133	−0.055	76.59	−51.86	4.70
1f	−0.130	−0.058	−76.79	51.55	4.86
1g	−0.130	−0.061	−76.84	51.72	5.38
2a	−0.093	−0.028	−51.30	50.72	5.01
2b	−0.089	−0.042	−51.28	51.12	4.96
2c	−0.083	−0.045	−51.27	51.42	5.35
2d	−0.079	−0.053	−51.32	51.83	4.53
2e	−0.087	−0.053	−51.27	51.56	4.90
2f	−0.085	−0.056	−51.25	51.36	5.07
2g	−0.084	−0.059	−51.24	51.58	5.58
3a	−0.092	−0.022	−51.14	50.98	5.03
3b	−0.096	−0.039	−51.11	51.09	4.98
3c	−0.089	−0.043	−51.14	51.41	5.38
3d	−0.086	−0.053	51.17	−51.86	4.56
3e	−0.095	−0.050	−51.14	51.56	4.93
3f	−0.092	−0.053	−51.14	51.37	5.09
3g	−0.092	−0.056	−51.16	51.57	5.61
4a	−0.092	—	−69.54	—	2.92
4b	−0.083	—	−51.50	—	3.12
4c	−0.090	—	−50.68		3.14

^aThe atomic charges in esu are the electron densities on the carbon atoms designated C^A and C^B in Figure 1.

^bθ_A and θ_B refer to the torsion angles which are illustrated in Figure 1.