Table 1.

Forty-three host-guest binding pairs studied in this work. The formal charges used in the calculations are listed in brackets. See also Figure 1.

HG ID	Host	Guest[Charge]	HG ID	Host	Guest[Charge]
a-bam	αCD	1-butylamine[+1]	b-chp	βCD	cycloheptanol[0]
a-nmb	αCD	n-methylbutylamine[+1]	b-coc	βCD	cyclooctanol[0]
a-mba	αCD	1-methylbutylamine[+1]a	a-but	αCD	butanoate[−1]
a-pam	αCD	1-pentylamine[+1]	a-pnt	αCD	pentanoate[−1]
a-ham	αCD	1-hexylamine[+1]	a-hex	αCD	hexanoate[−1]
a-nmh	αCD	n-methylhexylamine[+1]	a-hx2	αCD	trans-2-hexenoate[−1]
a-mha	αCD	1-methylhexylamine[+1]a	a-hx3	αCD	trans-3-hexenoate[−1]
a-hpa	αCD	1-heptylamine[+1]	a-hep	αCD	heptanoate[−1]
a-mhp	αCD	1-methylheptylamine[+1]b	a-hp6	αCD	6-heptenoate[−1]
a-oam	αCD	1-octylamine[+1]	a-oct	αCD	octanoate[−1]
b-ham	βCD	1-hexylamine[+1]	b-pnt	βCD	pentanoate[−1]
b-mha	βCD	1-methylhexylamine[+1]a	b-hex	βCD	hexanoate[−1]
b-oam	βCD	1-octylamine[+1]	b-hep	βCD	heptanoate[−1]
a-cbu	αCD	cyclobutanol[0]	b-ben	βCD	benzoate[−1]
a-cpe	αCD	cyclopentanol[0]	b-pha	βCD	phenylacetate[−1]
a-chp	αCD	cycloheptanol[0]	b-mp3	βCD	3-methylphenylacetate[−1]
a-coc	αCD	cyclooctanol[0]	b-mp4	βCD	4-methylphenylacetate[−1]
b-cbu	βCD	cyclobutanol[0]	b-mo3	βCD	3-methoxyphenylacetate[−1]
b-cpe	βCD	cyclopentanol[0]	b-mo4	βCD	4-methoxyphenylacetate[−1]
b-mch	βCD	1-methylcyclohexanol[0]	b-pb3	βCD	3-phenylbutanoate[−1]
b-m4c	βCD	cis-4-methylcyclohexanol[0]	b-pb4	βCD	4-phenylbutanoate[−1]
b-m4t	βCD	trans-4-methylcyclohexanol[0]

Guest names match conventions in Table 1 and 2 of Rekharsky et al.³⁷

^aOnly the R enantiomer was considered.

^bOnly the S enantiomer was considered.