Table 8.

The spin density (SD) values [calculated at the uB3LYP/6-311 + G(3df,2p) level in vacuum and water] of RDHLA, SDHLA, RDHBLA, and SDHTLA radicals

Radical	Vacuum				Water
	S1′	S2′	O3′	O3″	S1′	S2′	O3′	O3″
1′-S-RDHBLA	1.0662	0.0137	−0.0002	0.0000	1.0700	0.0149	−0.0002	0.0000
1′-S-RDHLA	1.0487	0.0033	0.0000	0.0000	1.0642	0.0045	0.0000	0.0000
1′-S-SDHLA	1.0796	0.0084	0.0000	0.0000	1.0830	0.0080	0.0000	0.0000
1′-S-SDHTLA	1.0522	0.0116	−0.0001	0.0001	1.0569	0.0110	−0.0002	0.0000
2′-S-RDHBLA	−0.0042	1.0496	0.0002	0.0000	−0.0064	1.0540	0.0002	−0.0001
2′-S-RDHLA	0.0041	1.0611	0.0000	0.0001	0.0032	1.0693	0.0001	0.0001
2′-S-SDHLA	−0.0088	1.0560	0.0000	0.0001	0.0163	1.0397	0.0001	0.0003
2′-S-SDHTLA	0.0011	1.0313	0.0031	0.0147	0.0005	1.0349	0.0024	0.0130