. Author manuscript; available in PMC: 2009 Apr 21.

Published in final edited form as: J Magn Reson. 2007 Dec 14;191(1):66–77. doi: 10.1016/j.jmr.2007.12.003

Table 1.

Parameters used for the simulations and theoretical values of C_A,g.

solute	solvent	C″_Ram	C_local	Δ_local	β^a	C_A,g	C_A,g^b	β^c	C_A,g (theory)	Ratio^h
			×10⁶	(K)		×10¹⁶	β=0.67		×10¹⁶
tempone	glycerol	0.57	3.7	1090	0.61	7.1	8.1		9.3	0.86
tempone	WG^f	0.57^d	3.5	1090	0.66	7.5	7.6	0.64	9.3	0.82
¹⁵N-tempone	WG^f	0.57^d	3.5	1090	0.66	6.2	6.3	0.63	7.0	0.90
tempone-d₁₆	WG^f	0.51^d	3.4	1200	0.63	7.1	7.7	0.62	9.3	0.82
tempol	WG^f	0.38^d	3.5	1180	0.71	9.8	9.0	0.64	9.3	0.97
tempol-d₁₇	WG^f	0.32^d	3.4	1250	0.72	8.8	8.0	0.64	9.3	0.86
¹⁵N-tempol-d₁₇	WG^f	0.31^d	3.4	1275	0.69	6.9	6.5	0.64	6.9	0.94
CTPO	WG^f	0.35^d	3.5	1225	0.68	8.5	8.3	0.63	8.9	0.93
CTPND	WG^f	0.34^d	3.5	1260	0.70	8.0	7.4	0.66	8.9	0.83
tempo	3-methyl-pentane	0.79	3.5^e	958^e	0.61	10.0			9.2	1.08
tempone	OTP	1.17	4.1^e	990^e	0.37	11.8			9.2	1.28
tempone	1-propanol	1.12	4^e	990^e	0.62	14.			9.2	1.52
tempone	decalin	1.14	4.0^e	990^e	0.53	9.8			9.4	1.05
tempone (Q)^g	decalin	1.14	4.0^e	990^e	0.53	58.0			14.4	4.02
tempone-d₁₆	decalin	0.98	3.3^e	1074^e	0.55	11.0			9.4	1.17
¹⁵N-tempone	decalin	1.26	4.4^e	990^e	0.50	8.8			7.0	1.25
TPHIO	decalin	0.16	3.5^e	2050^e	0.53	4.5			7.7	0.59
TPHIO (Q)^g	decalin	0.16	3.5^e	2050^e	0.53	15.6			12.7	1.23

β was estimated by simulation of all processes.

The average β = 0.67 for nitroxyl in water:glycerol was used for estimation of C_A,g.

β estimated from the tumbling process (1/T₁(water glycerol)-1/T₁(glycerol)), as in Figure 9.

The value above the glass transition temperature.

C_local and Δ_local for these solute/solvent combinations were estimated from nitroxyls in sucrose octaacetate.

WG is water:glycerol

Except for the rows identified with (Q), experiments were performed at X-band.

C_A,g (experimental)/C_A,g (theory) including β.