STRUCTURE AND MODELING OF INORGANIC COMPOUNDS
Learning outcomes of the course unit
The course will give the tools for quantitative description and interpretation of molecular geometry, and will illustate structure-property correlation techniques. The main aim is to provide a method for addressing problems where the molecular structure must be described in function of chemical properties. The course includes exercitations on the Cambridge Structural Database and statistic elaborations of structural data. The final part of the course covers the description of the nucleation and growth of molecular crystals from solution, and illustrates experimental techniques for crystallization.
Course contents summary
I - Atoms and bonds: bond properties, potential energy curves, bond enthalpy, relation between bond length, bond stretching, dissociation energy; covalent radii, van der Waals radii, ionic radii and applications. II- Representation of molecular gemetry: fractional coordinates, orthogonal coordinates, internal coordinates; graphical representations; molecular surface, Connoly surface, contact surface. III- Molecular descriptors: distances, angles, torsion angles, least-squares planes; puckering analysis; calculation of molecular volume and surface; steric parameters: Tolman cone angle, bite angles; electronic parameters, separation between electronic and steric effects. IV- Cambridge Structural Database and structure correlation methods: principles and exercitations. V-Crystallization: nucleation and crystal growth. Experimental techniques.
R. J. Gillespie, P.L.A. Popelier 'Chemical bonding and molecular geometry' Oxford University Press, 2001
Davey - Garside 'From molecules to crystallizers', Oford Chemistry Primers, OUP, 2003
Specific papers indicated during the course.
Lectures and exercitations. Oral examination.