Simulations of p-tert-butylcalix[4]arene with multiple occupancies of small guest molecules.
Classical molecular dynamics simulations were used to study low-density beta(0)-phase p-tert-butylcalix[4]arene inclusion compounds with multiple calix occupancies of xenon, carbon dioxide, methane, and hydrogen guest molecules with guest-host ratios ranging from 1:4 to 4:1. Custom parameterized force fields were used for the guests and the AMBER force field for the calixarene units was validated in our previous work (Chem. Eur. J. 2006, 12, 5231). The inclusion energy and unit cell volume of the calixarene inclusion compound were determined for various guest occupancies and for occupancies greater than 1:1, strong guest-guest interaction effects are observed. The structure and energetics of the 2:1 CO(2)/beta(0)-phase inclusion compound were compared to those of the low-temperature 2:1 CO(2)/calixarene in which the guest molecules occupy both cage and interstitial sites.
Steacie Institute for Molecular Sciences, National Research Council of Canada, 100 Sussex Dr., Ottawa, Ontario K1A 0R6, Canada. saman.alavi@nrc-nrc.gc.ca
Saman
S
Alavi
John A
JA
Ripmeester