. Author manuscript; available in PMC: 2017 Nov 9.

Published in final edited form as: Phys Chem Chem Phys. 2016 Nov 9;18(44):30261–30269. doi: 10.1039/c6cp02509a

Table 5.

Configurational entropy computed from quasiharmonic analysis.^a S_h(solution) is 495.61 cal/mol/K.

Guest	S_hg	S_g(complex)	S_h(complex)	S_g(solution)	− TΔS_conf
C7	364.38	74.53	302.73	80.99	5.69
C8	379.41	91.88	289.87	96.34	3.12
C10	366.28	87.67	294.41	94.59	6.61

Entropy values are given for S_hg the host-guest complex, S_g(complex) the guest only in complex, S_h(complex) the host only in complex, and S_g(solution) the guest in solution. S_hg_, S_g(complex), S_h(complex), and S_h(solution) are computed from 5ns simulations while S_g(solution) values are computed from 1ns simulations. All entropy values (except where marked) in cal/mol/K. ΔS_conf = S_hg – S_h(solution) - S_g(solution). TΔS_conf computed at 300K, with units of kcal/mol.