MSc Core Chemistry 3

CHEM60211 MSc Core Chemistry 3 15 Semester 1 Postgraduate Taught Level 6 Jonathan Skelton Unit coordinator Department of Chemistry 1 FHEQ level (Framework for Higher Education Qualifications) ' Masters/Integrated Masters P4 ' European Credit Transfer & Accumulation System Rating : 7.5 The unit covers three core topics in physical chemistry: (1) statistical thermodynamics; (2) vibrations in molecules and solids; and (3) physical organic chemistry. Each topic is taught in a blended format with three independent-study and four in-person sessions. The majority of the teaching follows the “flipped classroom” approach, with students asked to watch short videos during the independent-study sessions which are then supported with summaries and worked examples in the in-person sessions.  The unit covers three core topics in physical chemistry: (1) statistical thermodynamics; (2) vibrations in molecules and solids; and (3) physical organic chemistry. Each topic is taught in a blended format with three independent-study and four in-person sessions. The majority of the teaching follows the “flipped classroom” approach, with students asked to watch short videos during the independent-study sessions which are then supported with summaries and worked examples in the in-person sessions.  The unit aims to provide students with a working knowledge of three core topics in physical chemistry: (1) statistical thermodynamics; (2) vibrations in molecules and solids; and (3) physical organic chemistry.  On successful completion of the course students should be able to:   Explain the key steps in the derivation of the Boltzmann distribution;Select and apply the tools of statistical thermodynamics to predict gaseous properties;Explain the theoretical basis for modelling vibrations in polyatomic molecules and phonons in solids;Describe the connection between imaginary harmonic modes and the potential-energy surface (PES) of molecules and solids;Interpret data from statistical thermodynamics and phonon spectra to characterise phase transitions in solids;Select and apply concepts in transition-state theory and the Eyring equation to predict and explain dynamical and kinetic behaviour in small molecules;Explain the detailed nature of the relationship between the free energy, equilibrium constant and reactivity in the context of organic chemistry;Design experiments to measure and rationalise chemical reaction mechanisms;Apply the principles of physical and physical-organic chemistry explain and rationalise the structure and properties of topical supramolecular materials.  Analytical, problem-solving, numeracy and mathematical skills.  Statistical thermodynamics (Dr C. Trujillo, 7 sessions) <ul><li>Classical thermodynamics.</li><li>Statistical definition of entropy: microstates.  </li><li>Microscopic and macroscopic properties: ensembles, Boltzmann distribution.  </li><li>Partition function: internal energy, entropy, Helmholtz free energy.</li><li>Ideal gases of atoms: translational partition function.  </li><li>Ideal gases of diatomic molecules: rotational partition function, rotational temperature, symmetry number.</li><li>Vibrational partition function: diatomic and polyatomic molecules, total vibrational partition function, vibrational temperature.  </li><li>Electronic partition function.  </li><li>Statistical mechanics and equilibrium: Gibbs free energy, equilibrium constants. </li></ul> Vibrations in molecules and solids (Dr. J. M. Skelton, 7 sessions) <ul><li>Vibrations in polyatomic molecules: Hessian and dynamical matrices, frequencies and eigenvectors.</li><li>Phonons in solids: the Bloch theorem, wavevectors, the phonon dispersion and density of states.</li><li>Energetic and dynamical stability: Helmholtz free energy of solids, imaginary harmonic modes, potential energy surfaces (PES) and stationary points, phase transitions.</li><li>Reaction dynamics: transition state theory and the Eyring equation.</li></ul>Physical organic chemistry: (Prof. S. J. Webb, 7 sessions) <ul><li>Relationships between free energy changes, equilibrium constants and reactivity.</li><li>Physical concepts in the design of experiments to test or establish reaction mechanisms and the application of physical methods to mechanistic problems.</li><li>Effects of structural variation and change of reaction conditions on organic reactivity.</li><li>Types of supramolecular interactions and their relative strengths.</li><li>Applications of supramolecular chemistry. </li></ul> 1 Written exam 100% Students will have access to a significant quantity of problems and worked solutions, provided as part of the workshops, that they can use to check their progress. A summative revision session held at the end of the course provides an opportunity for cohort-level feedback on more challenging topics. Students also have the opportunity for direct feedback from course staff during the in-person sessions and/or office hours.  Pre-requisite units: CHEM10212, CHEM20212  P. Atkins and J. de Paula, Atkins’ Physical Chemistry (10th Ed.), OUP, 2014A. Maczek, Oxford Chemistry Primers 58: Statistical Thermodynamics, OUP, 1998M. T. Dove, Introduction to Lattice Dynamics, CUP, 1993J. I. Steinfeld, J. S. Francisco & W. L. Hase, Chemical Kinetics and Dynamics, Pearson, 1998H. Maskill, The Physical Basis of Organic Chemistry, OUP, 1985 (ISBN: 9780198551997)E. V. Anslyn and D. A. Dougherty, Modern Physical Organic Chemistry, University Science Books, 2006 (ISBN: 9781891389319)J. W. Steed and J. L. Atwood, Supramolecular Chemistry, Wiley, 2000 (ISBN: 0471987918)P. Beer, P. Gale and D. K. Smith, Supramolecular Chemistry, OUP, 1999 (ISBN: 9780198504474)J. M. Seddon and J. D. Gale, Thermodynamics and Statistical Mechanics, RSC, 2001  Assessment written exam 2 Lectures 12 Project supervision 16 0 0