(1) Department of Biotechnological Science, Kinki University, Wakayama Japan, 649-6493, 930 Nishimitani, Kinokawa-city;(2) Department of Chemistry, Kinki University, Higashi-osaka Japan, 577-8502, Kowakae
Abstract:
The
search for the lowest energy conformation of complex {β-cyclodextrin
(β-CD)+chlorambucil} were carried out by molecular mechanics method.
Theoretical calculations of molecular interactions of complex were carried
out using the molecular orbital method. The correlation between energy changes
and molecular structures are discussed. The large interaction energies calculated
by the molecular orbital method bears out the inclusion phenomenon.