After having passed the course the student should be able to:
apply qualitative electronic structure theory to predict the geometric structure, reactivity and other properties of organic molecules (including organometallic compounds and conjugated polymers), and apply qualitative theoretical models to describe pericyclic reactions.
predict conformational preference of organic molecules and the stereochemical preference in reactions
critically evaluate and use different techniques (experimental and computational) for the determination of mechanisms of organic reactions
describe different types of reactive intermediates and describe their importance in different reactions
apply fundamental concepts of chemical and biochemical catalysis
describe various forms of non-covalent interactions in organic, bioorganic and supramolecular systems, and predict the influence of solvent on reactivity
describe important processes of organic molecules in electronically excited states
Construction of molecular orbitals for important organic molecules and functional groups. The hybrid orbital concept. Stereoelectronic effects. Hückel theory for conjugated hydrocarbons. Different forms of conjugation and aromaticity. Repetition of thermochemical concepts. Conformational analysis. Introduction to molecular mechanics and quantum chemical calculations. Symmetry operations and stereochemisry. Non-covalent interactions and solvent effects. Molecular recognition and supramolecular chemistry. Reactive intermediates such as carbanions, carbocations, radicals and carbenes. Chemical bonding in organometallic compounds. Potential energy surfaces and transition state theory. Experimental methods for the study of kinetics. Kinetic isotope effects. Linear free energy relationships. Catalysis and biocatalysis. Qualitative models for pericyclic reactions. Alternant and non-alternant hydrocarbons. Band structure of conjugated polymers. Photophysical and photochemical processes of organic compounds.
Lectures, tutorial exercise, seminars and laboratory work. Participation in seminars, laboratory work and the associated oral presentations and written reports is mandatory.
Written examination in the middle of the course (5 credits) and during the second half of the course (4 credits). Laboratory work corresponds to 3 credits. Oral presentations and assignments correspond to 3 credits. The final grade corresponds to a weighted sum of the results all course components.
Cannot be counted towards a higher education qualification together with Physical Organic Chemistry NV1 (1KE977), Physical Organic Chemistry NV2 (1KE978) or Physical Organic Chemistry (1KB471).
week 30, 2017
Anslyn, Eric V.;
Dougherty, Dennis A.
Modern physical organic chemistry