Table 6.

Calculated J coupling constants for alditols using the Karplus and the fraction of trans conformers F_trans.

Coupling
		J(1,2)	J(1′,2)	J(2,3)	J(3,4)	J(4,5)	J(4′,5)	J(5,6)	J(5′,6)	Avg Diff
Arabitol	Expt	5.05	7.57	2.07	8.45	3.03	6.44
	Calc	1.56	7.44	2.50	4.30	2.61	4.24
	Diff	−3.51	−0.13	0.43	−4.15	−0.42	−2.20			−1.66
Ribitol	Expt	3.07	7.16	6.27
	Calc	1.09	8.05	3.54
	Diff	−1.98	0.89	−2.73						−1.27
Xylitol	Expt	4.34	6.90	4.43
	Calc	1.46	7.53	2.48
	Diff	−2.88	0.63	−1.95						−1.40
Glucitol	Expt	3.55	6.55	6.00	1.70	8.25		2.95	6.30
	Calc	2.84	5.90	2.75	2.79	2.73		3.08	5.49
	Diff	−0.71	−0.65	3.25	1.09	−5.52		0.13	−0.81	−1.39
Mannitol	Expt	2.94	6.43	8.99	1.02
	Calc	1.31	7.68	2.74	1.74
	Diff	−1.63	1.25	−6.25	0.72					−1.48
Avg Diff		−2.14	0.40	−2.75	−0.78	−3.36	−2.20	0.13	−0.81
Fraction of trans conformers
		FH1H2	FH1′H2	FH2H3	FH3H4	FH4H5	FH4H5′	FH5H6	FH5H6′	Avg
Arabitol	Expt	32	71	0	85	0	54
	Calc	4	86	1	39	0	3
	Diff	−28	15	1	−46	0	−51			−18
Ribitol	Expt	0	65	51	51	0	65
	Calc	2	97	28	14	1	96
	Diff	2	32	−23	−37	1	31			1
Xylitol	Expt	20	60	23	23	20	60
	Calc	4	87	5	10	5	93
	Diff	−16	27	−18	−13	−15	33			0
Glucitol	Expt	20	56	37	0	73		5	51
	Calc	20	62	8	17	16		21	55
	Diff	0	5	−29	17	−57		16	4	−6
Mannitol	Expt	0	54	94	0	94		0	53
	Calc	2	90	18	2	19		4	91
	Diff	2	36	−75	2	−75		4	38	−10
Avg Diff		−8	23	−29	−15	−29	4	10	21

F_trans values are given in percentages.