Application of crystallographic methodologies to single-crystal structure solution

 

TITLE

Application of crystallographic methodologies to single-crystal structure solution

STAFF

Mercedes Camalli

CNR MODULE

Commessa PM.P06.015: Crystallographic Methodologies
Modulo II: Development and application of crystallographic methodologies for single-crystal structure determination

KEYWORDS

X-ray diffraction, structure solution, structure refinement, geometrical calculations, hydrogen position generation.

COLLABORATIONS
P. Neri, University of Salerno, Italy
DESCRIPTION

The whole sequence of computational procedures, implemented in the user-friendly automatic program Sir2008, have been tested and improved, making the ab-initio solution of crystal structures more robust and effective.
The structure determination of a series of calyx[n]arene compounds has been performed, from the diffraction measurements up to the publication. These compounds consist of organic macrocycles (benzene and functionalized cyclohexyl rings linked by methyl bridges) that form hydrophobic cavities able to contain small molecules or ions and aromatic rings. The functionalization of these calixarene macrocycles allows a variety of guests to be arranged in their cavities, which results in a wide range of applications such as guest-host chemistry, nonlinear optics and the design of molecular sensors and membranes.

Application of crystallographic methodologies to single-crystal structure solution  - IMG

Example of an oxyfunctionalized calix[n]arene derivative crystal structure (Gaeta et al., 2010, CrystEngComm, 12, 880-887)

 

CONTACTS

 

Mercedes Camalli
Email : mercedes.camalliATic.cnr.it
Tel : +39/06/90672617

 

Last Updated (Tuesday, 10 August 2010 15:17)