Table 1.

Relative energies and HOMO-LUMO characteristics of two most stable conformers of 1 and 2 studied in different solvents. All calculations were performed at B3LYP/6–311++G(d, p) level of theory. For the geometry of the conformers, see Fig. 1. Data for 1 were taken from Ref. [15].

	Water				Methanol				n-Octanol
	ΔEa	HOMOb	LUMOc	LUMO-HOMOd	ΔEa	HOMOb	LUMOc	LUMO-HOMOd	ΔE	HOMOb	LUMOc	LUMO-HOMOd
9-isomer 2	0.00	−9.619	−0.755	8.864	0.00	−9.622	−0.747	8.875	0.00	−9.631	−0.716	8.915
	17.39	−9.614	−0.790	8.824	17.52	−9.617	−0.780	8.837	17.97	−9.626	−0.746	8.880
10-isomer 2	0.00	−9.603	−0.760	8.843	0.00	−9.607	−0.752	8.855	0.00	−9.618	−0.722	8.896
	17.71	−9.587	−0.773	8.814	17.82	−9.589	−0.764	8.825	18.17	−9.597	−0.730	8.867
9-isomer 1	0.00	−8.286	−0.774	7.512	0.00	−8.188	−0.745	7.443	0.00	−7.808	−0.621	7.187
	0.02	−8.285	−0.774	7.511	0.02	−8.187	−0.746	7.441	1.08	−7.807	−0.636	7.171
10-isomer 1	0.00	−8.287	−0.758	7.529	0.00	−8.190	−0.731	7.459	0.00	−7.816	−0.627	7.189
	1.02	−8.286	−0.771	7.515	1.00	−8.190	−0.744	7.446	0.96	−7.815	−0.640	7.175

^a relative energy of conformers (in kJ/mol).

^{b, c, d} HOMO, LUMO energy and their difference (all in eV).