. Author manuscript; available in PMC: 2012 Jan 27.

Published in final edited form as: J Phys Chem B. 2010 Dec 15;115(3):597–608. doi: 10.1021/jp109475p

Table 1.

Comparison of the ³J coupling constants calculated in the gas-phase and aqueous-phase results versus experiment. The values in parentheses are the standard deviations. Coupling constants are given in Hz.

	methyl β-maltoside (1)			methylα-cellobioside (2)			methylβ-cellobioside (3)

	Calc_gas	Calc_soln	Expt	Calc_gas	Calc_soln	Expt	Calc_gas	Calc_soln	Expt
³J_H1′,C4	4.93^c (0.30)	3.75^c (0.24)	4.0	4.18^c (1.86)	2.78^c (0.20)	4.0	5.84^c (1.37)	2.81^c (0.17)	4.1^a
	5.82^d (0.45)	4.29^d (0.31)		4.98^d (2.58)	3.03^d (0.26)		7.28^d (1.90)	3.07^d (0.21)
	5.14^e (0.31)	4.40^e (0.24)		4.47^e (1.21)	3.60^e (0.21)		5.61^e (0.92)	3.64^e (0.17)
³J_C1′,H4	4.94^c (0.13)	4.23^c (0.33)	4.6	5.29^c (0.17)	5.04^c (0.20)	5.0	5.38^c (0.22)	5.00^c (0.19)	5.3^a
	5.83^d (0.17)	4.93^d (0.46)		6.29^d (0.21)	5.98^d (0.29)		6.41^d (0.26)	5.91^d (0.28)
	5.51^f (0.15)	4.67^f (0.36)		5.89^f (0.20)	5.60^f (0.21)		6.03^f (0.26)	5.55^f (0.21)
³J_C2′,C4	1.64^g (0.22)	2.67^g (0.13)		2.30^g (1.31)	3.32^g (0.08)	3.0^b	1.21^g (0.93)	3.32^g (0.07)
	1.65^h (0.22)	2.94^h (0.17)		2.67^h (1.46)	3.80^h (0.10)		1.46^h (1.02)	3.79^h (0.09)
	2.09^j (0.40)	3.02^j (0.10)		2.52^j (1.17)	3.45^j (0.06)		1.57^j (0.83)	3.46^j (0.06)
³J_C1′,C3	0.97^g (0.14)	0.57^g (0.14)		0.95^g (0.18)	0.90^g (0.19)	0.7	1.14^g (0.09)	0.87^g (0.16)
	1.93ⁱ (0.27)	1.03ⁱ (0.22)		1.89ⁱ (0.38)	1.75ⁱ (0.28)		2.26ⁱ (0.25)	1.70ⁱ (0.24)
	1.49^k (0.17)	0.39^k (0.17)		1.46^k (0.22)	1.40^k (0.24)		1.70^k (0.11)	1.36^k (0.19)
³J_C1′,C5	1.45^g (0.19)	2.30^g (0.27)		1.29^g (0.25)	1.48^g (0.22)	2.2	1.07^g (0.25)	1.53^g (0.20)
	3.46ⁱ (0.36)	5.05ⁱ (0.53)		3.17ⁱ (0.46)	3.52ⁱ (0.45)		2.75ⁱ (0.45)	3.61ⁱ (0.40)
	2.07^k (0.24)	3.12^k (0.32)		1.88^k (0.30)	2.11^k (0.27)		1.61^k (0.30)	2.17^k (0.25)

^a)

From reference ¹⁵.

^b)

From reference ³⁵.

^c)

Using Equation 2; Tvaroska et al., reference ²⁶

^d)

Using Equation 3; Cloran et al., reference ²⁷

^e)

Using Equation 4; Säwén et al., reference ²⁸

^f)

Using Equation 5; Säwén et al., reference ²⁸

^g)

Using Equation 6; Bose et al., reference ²⁹

^h)

Using Equation 7; Cloran et al., reference ²⁷

ⁱ⁾

Using Equation 8; Cloran et al., reference ²⁷

^j)

Using Equation 9; Säwén et al., reference ²⁸

^k)

Using Equation 10; Säwén et al., reference ²⁸