Molecular mechanics study of the inclusion of trimethylbenzene isomers in alpha-cyclodextrin

Authors
Zhou, DH Wu, Y Xu, QM Yang, LJ Bai, CL Tan, ZY
Citation
Dh. Zhou et al., Molecular mechanics study of the inclusion of trimethylbenzene isomers in alpha-cyclodextrin, J INCL P MA, 37(1-4), 2000, pp. 273-279
Citations number
17
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
ISSN journal
13883127 → ACNP
Volume
37
Issue
1-4
Year of publication
2000
Pages
273 - 279
Database
ISI
SICI code
1388-3127(200005)37:1-4<273:MMSOTI>2.0.ZU;2-6
Abstract
Molecular mechanics calculations were employed to study the inclusion of tr iethylbenzene isomers in alpha-cyclodextrin and their solvation energy in a queous solution. Trimethylbenzene penetrates partially into the cavity of a lpha-cyclodextrin to form 1 : 1 or 2: 1 host-guest complexes. The interacti on energy between host and guest is dominated by van der Waals energy. The inclusion complexes have higher solvation energies than free alpha-cyclodex trin.