Ateneo - UPO

Fundamentals of structural chemistry. Diffraction by a single crystal and a powder sample. Molecular graphics. for the analysis of structures coming from structural databases and modeling. Examples of applications of single crystal and powder diffraction.

C. Giacovazzo, H.L. Monaco, G. Artioli, D. Viterbo, M. Milanesio, G. Gilli, P. Gilli, G. Zanotti, G. Ferraris, M. Catti Fundamentals of Crystallography Third Edition (Edited by Carmelo Giacovazzo) Oxford University Press; 2001; ISBN: 978-0-19-957366-0)

The aim of the course is getting the basics of the structural analysis methods, both experimental (Single crystal and Powder diffraction) and by database mining (Cambridge Crystalographic Database -CCDC- and Protein Database –PDB), with hints to modeling methods to calculate the tridimensional structure of molecules. These methods will be applied also to systems of interest of chemistry and also biology (as for instance the structure of hemoglobin).

The concepts of the basic courses in mathematics and physics are needed. Moreover, the knowledge of the courses of organic chemistry I, general and inorganic chemistry and physical chemistry I is important.

The theoretical concepts will be taught by frontal lectures. Computer-aided exercises for molecular graphics, structural databases and modeling will complete the course.

The teacher is available for explanation and further study of the topics of the lectures.

The final exam will be a colloquium, where the student will demonstrate the comprehension of the structural analysis methods and their applications.

Theoretical foundations of structural chemistry: matter-radiation interaction, perfect crystal diffraction, Eq. of Laue, problem of the phase. The diffraction from powders and single crystal. Hints on the methods of molecular graphics indispensable to visualize the atomic and molecular structures of the compounds to be analyzed. Then the structural databases (CCDC for small organic and organometallic molecules and PDB for biological macromolecules) will be described and the potentials of structural information, with a nod to the calculation methods of the three-dimensional structure will be explained. Practicals on structural analysis by crystal and by powder diffraction.

The student must master the theoretical foundations of the structural chemistry, with particular attention to the interaction of matter radiation, to diffraction from perfect crystal, to Eqs. of Laue, and to the problem of the phase. Furthermore, he must understand the potentials and applications of single and crystal diffraction, of the molecular graphic methods of the structural databases and of the calculation methods of the three-dimensional structure.