Supramolecular structural chemistry 0600-S2-CM-SCS

Lecture

Part I – supramolecular structural chemistry – solid state:

1. Introduction to supramolecular chemistry (basic concepts).
2. The concept of molecular/crystalline structure and a brief introduction to software that allows visualization of molecular/crystalline structures.
3. Intermolecular forces stabilizing crystal structures (including hydrogen bonds, halogen bonds, chalcogen bonds, metal-metal interactions, π-π interactions).
4. Crystal lattice energy and its importance in forming and predicting crystal structures.
5. Host-guest systems in the solid state.
6. Introduction to crystal engineering.
7. Dynamics in single crystals versus intermolecular forces.

Part II – supramolecular structural chemistry – solution:

1. Geometric properties of organic compounds and consequences of the existence of conformational equilibria. Description of rotametry, tautomerism and isomerism in the light of intermolecular interactions and self-organization of organic molecules.
2. Types of interactions that stabilize and destabilize supramolecular complexes. Number and nature of hydrogen bonds, second-order interactions on the stability of complexes.
3. Influence of the structure of organic compounds on the complexes they form – conformational equilibria, proton transfer, number of hydrogen bonds and number and nature of second-order interactions.
4. Application of supramolecular complexes in selected branches of chemistry.
5. Experimental and computational methods for studying the association of organic compounds.
6. Working with scientific literature and a critical approach to data

Exercises

1. Searching for molecules in the database (Reaxys) in terms of their properties related to the occurrence of hydrogen bonds.
2. Searching for molecules with intramolecular hydrogen bonds and correlating geometric parameters with properties.
3. Designing molecules to form complexes stabilized by hydrogen and halogen bonds.
4. Determining the influence of additional groups found in organic molecules on their intermolecular interactions.
5. Familiarization with the CCDC (Cambridge Crystallographic Data Centre) software packages, i.e. Mercury and ConQuest.
6. Identification of intermolecular forces occurring in a crystal using structural data analysis and the program CrystalExplorer.
7. Comparison of intermolecular interactions in polymorphic crystal phases or those isolated during induced structural transformations in a single-crystal.