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Showing students that chemical compounds, are three-dimensional (3D) entities governed by their quantum wave function is a challenging task. It is indeed easier to think of molecules in terms of formulae in chemical equations or 2D sketchs or to consider families of compounds with common properties. Introducing quantum mechanic concepts and demonstrating that quantum chemistry (QC) is a fundamental branch of modern chemistry is a more difficult task. Currently available search engines for structural databases like the CSD[1] suite of programs and molecular graphic tools like Moldraw[2], may be very useful to overcome these difficulties. In fact these softwares allow to set up computer aided exercises, during which students learn: i) to search structural databases; ii) to graphically inspect the downloaded structures with specific properties; iii) to build simple molecules and calculate physical properties related to experiments carried out in other lab courses. The following examples will be illustrated. Chemistry: the heat of combustion of naphthalene and camphor and the IR spectra of aromatic compounds (benzene, pyridine etc.), experimentally measured in other lab courses, are calculated by employing a QC program, after building the 3D models and the input to the QC program with the aid of structural databases and of Moldraw. In one shot students learn that i) molecules are 3D entities and ii) QC is a tool able to predict real chemicalphysical properties. Materials Science: CuHgI4 undergoes a phase transition at 330 K from a low T phase with electric insulator behavior to a high T one acting as an ionic conductor. It can be easily synthesized in a materials chemistry lab, where conductivity experiments can be carried out. By searching and graphically inspecting the crystal structures of the two phases the students can learn that physical properties are related to structural features. Biochemistry: the relationships between the behavior of biological molecules or assemblies (proteins, DNA filaments, anti-tumor drugs etc.) and their 3D structure can be highlighted by stimulating students to search the Protein Data Bank (PDB) [3] for crystal structures related to metabolic pathways, studied in other courses with a ′′2D approach′′. Typical ′′greatest hits′′ are normal and mutated hemoglobin, DNA-binding proteins, membrane channel proteins and toxins.

Teaching three-dimensionality and quantum chemistry by a concerted use of structural databases and of computational and molecular graphic tools