. 2008 Dec 18;131(1):200–211. doi: 10.1021/ja806693s

Table 3. ¹³C Isotropic and Dipolar^a Couplings in Methanol Radical (r), Malonic Acid Radical (s), and Semidione Radical Anion (t).

nuclei		a_iso [MHz]	T_x [MHz]	T_y [MHz]	T_z [MHz]
r (C1)	calc.^d	131.7	−74.5	−73.4	+147.6
	calc.^e	122	−73	−72	+145
	exp.	128^b
s (C2)	calc.^d	64.7	−65.4	−65.0	130.4
	calc.^e	69	−63	−63	126
	exp.^c	93	−50	−70	120
t (C1)	calc.^d	−5.8	−19.3	−15.0	34.31
	calc.^e	2	−20	−16	36

Dipolar tensor defined as [-T, -T, 2T]. “Perpendicular” components of rhombic tensors averaged.

Reference (54).

Cole, T.; Heller, C. J. Chem. Phys.1961, 34, 1085.

Calculated at UB3LYP/IGLOIII// UB3LYP/B3LYP/6−31G(d) level using the energetically most favorable conformer.

Calculated at BLYP/TZ2P level with ADF2007.1 (SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands).

Table 3. 13C Isotropic and Dipolara Couplings in Methanol Radical (r), Malonic Acid Radical (s), and Semidione Radical Anion (t).