Author/Authors :
Iwamoto، نويسنده , , Hajime and Hirakata، نويسنده , , Masaki and Usui، نويسنده , , Shuji and Haino، نويسنده , , Takeharu and Fukazawa، نويسنده , , Yoshimasa، نويسنده ,
Abstract :
Structure elucidation of the inclusion complexes of monodeoxycalix[4]arene with small organic guests was carried out by X-ray crystallographic analysis and molecular dynamic simulation. Although the guest moves rapidly in the host cavity, the time averaged structure resembles the one obtained by the X-ray crystallography. Chemical shift simulation succeeded to reproduce the observed complexation induced shift.
