. Author manuscript; available in PMC: 2012 Feb 3.

Published in final edited form as: J Phys Chem B. 2010 Dec 22;115(4):730–736. doi: 10.1021/jp109765b

Table 2.

Experimental and Computed ¹³C and ¹⁵N CSA Parameters for 2,6′-¹³C/4′-¹⁵N Th•HCl and Th.

Sample	Atom	Method	δ_iso (ppm)	δ_σ (ppm)	η_σ	δ₁₁ (ppm)	δ₂₂ (ppm)	δ₃₃ (ppm)
Th•HCl	C2	Slow-MAS	153.4	−98.5 ± 1.6	0.59 ± 0.03	231.7	173.6	54.9
		ROCSA	153.4	−103.8 ± 5.0	0.61 ± 0.06	237.0	173.6	49.6
		DFT/with Cl⁻	154.9	−105.9	0.80	250.2	165.5	49.0
		DFT/without Cl⁻	158.7	110.3	1.00	269.0	158.7	48.4

	C6′	Slow-MAS	147.8	−109.6 ± 4.5	0.78 ± 0.03	245.3	159.9	38.2
		ROCSA	147.8	−111.3 ± 7.8	0.81 ± 0.08	248.5	158.4	36.5
		DFT/with Cl⁻	153.7	−114.0	0.87	260.3	161.1	39.7
		DFT/without Cl⁻	149.7	−110.2	0.88	253.3	156.3	39.5

	N4′	ROCSA	116.5	74.9 ± 3.5	0.27 ± 0.09	191.4	89.2	68.9
		DFT/with Cl⁻	113.1	70.8	0.11	183.9	81.6	73.8
		DFT/without Cl⁻	103.8	78.4	0.25	182.2	74.4	54.8

Th	C2	Slow-MAS	156.5	−100.8 ± 1.2	0.66 ± 0.05	240.2	173.6	55.7
		ROCSA	156.5	−103.1 ± 6.4	0.62 ± 0.08	240.0	176.1	53.4
		DFT/with Cl⁻	155.6	−107.0	0.75	249.2	169.0	48.6
		DFT/without Cl⁻	162.8	−114.9	0.80	266.2	174.3	47.9

	C6′	Slow-MAS	160.4	−107.8 ± 2.2	0.92 ± 0.03	263.9	164.7	52.6
		ROCSA	160.4	−108.7 ± 5.6	0.93 ± 0.07	265.3	164.2	51.7
		DFT/with Cl⁻	162.2	109.2	0.90	271.4	156.7	58.5
		DFT/without Cl⁻	163.4	−108.6	0.99	271.5	163.9	54.8

	N4′	ROCSA	91.2	59.6 ± 2.6	0.28 ± 0.06	150.8	69.7	53.1
		DFT/with Cl⁻	98.2	59.5	0.51	157.7	83.6	53.3
		DFT/without Cl⁻	70.2	−56.2	0.90	123.5	73.0	14.0