A molecular dynamics study of the inclusion of mono- and disubstituted benzenes in beta-cyclodextrin.
The interaction between beta-cyclodextrin and five mono- and disubstituted benzenes in water was investigated by means of molecular dynamics. The trajectories were calculated for each system, imposing a 1:1 host-guest stoichiometry with 512 water molecules. Periodic boundary conditions were adopted. The results account for the formation of stable adducts and the predicted geometry agrees with experimental circular dichroism data.
Manunza
B
B
DISAABA, Università di Sassari, Italy.
Deiana
S
S
Pintore
M
M
Gessa
C
C
D000814:Aniline Compounds / Q000737:chemistry; D001554:Benzene / Q000737:chemistry*; D002396:Catechols / Q000737:chemistry; D003198:Computer Simulation; D003505:Cyclodextrins / Q000737:chemistry*; D008958:Models, Molecular; D009596:Nitrophenols / Q000737:chemistry; D019800:Phenol / Q000737:chemistry; D047392:beta-Cyclodextrins
D000814:Aniline Compounds; D002396:Catechols; D003505:Cyclodextrins; D009596:Nitrophenols; D047392:beta-Cyclodextrins; C008625:nitroaniline; D019800:Phenol; D001554:Benzene; C031215:betadex; C034221:catechol; C023650:aniline; C024836:4-nitrophenol