TY - JOUR
T1 - Probing host-guest interaction energies in solid inclusion compounds from experimental studies of competitive inclusion
AU - Lee, Sang
AU - Harris, Kenneth
AU - Jupp, PE
AU - Elizabe, L
AU - Swinburn, S
PY - 2001/2/1
Y1 - 2001/2/1
N2 - An approach to assess host-guest interaction energies in solid inclusion compounds with tunnel host structures is described, based on experimental studies of competitive inclusion of two different types of potential guest molecules X(S)(q)X and X(S)(r)X (q not equal r) within the host tunnel. The proportions (m and 1-m) of the two types of guest molecule included within the host tunnel depend on the proportions (gamma and 1-gamma) of the two types of guest in the external "pool" of potential guest molecules and the relative "affinities" (chi and 1/chi) of the host tunnel for including the two types of guest. Expressions linking chi, m and gamma can be applied to determine chi directly From experimental measurements of m for inclusion compounds prepared with different values of gamma, The value of chi depends on the intermolecular interaction energies per unit length of tunnel for the two types of guest molecule, and chi may be expressed in terms of the host-guest interaction energies for the spacer units S and the end-groups X, and the guest-guest (X . . .X) interaction energy. Preliminary experimental results for urea inclusion compounds containing binary mixtures of alpha,omega -dibromoalkane guest molecules are presented.
AB - An approach to assess host-guest interaction energies in solid inclusion compounds with tunnel host structures is described, based on experimental studies of competitive inclusion of two different types of potential guest molecules X(S)(q)X and X(S)(r)X (q not equal r) within the host tunnel. The proportions (m and 1-m) of the two types of guest molecule included within the host tunnel depend on the proportions (gamma and 1-gamma) of the two types of guest in the external "pool" of potential guest molecules and the relative "affinities" (chi and 1/chi) of the host tunnel for including the two types of guest. Expressions linking chi, m and gamma can be applied to determine chi directly From experimental measurements of m for inclusion compounds prepared with different values of gamma, The value of chi depends on the intermolecular interaction energies per unit length of tunnel for the two types of guest molecule, and chi may be expressed in terms of the host-guest interaction energies for the spacer units S and the end-groups X, and the guest-guest (X . . .X) interaction energy. Preliminary experimental results for urea inclusion compounds containing binary mixtures of alpha,omega -dibromoalkane guest molecules are presented.
KW - mathematical modelling
KW - urea tunnel structure
KW - solid inclusion compounds
KW - host-guest interaction energy
UR - http://www.scopus.com/inward/record.url?scp=0034992604&partnerID=8YFLogxK
U2 - 10.1080/10587250108023730
DO - 10.1080/10587250108023730
M3 - Article
VL - 356
SP - 517
EP - 525
JO - Molecular Crystals and Liquid Crystals
JF - Molecular Crystals and Liquid Crystals
IS - 1
ER -