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BSc Chemistry / Course details

Year of entry: 2021

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Course unit details:
Personalised Learning Unit 1

Unit code CHEM30111
Credit rating 10
Unit level Level 6
Teaching period(s) Semester 1
Offered by Department of Chemistry
Available as a free choice unit? No


This course unit detail provides the framework for delivery in 20/21 and may be subject to change due to any additional Covid-19 impact.  

This personalised learning unit allows students to choose three segments of research-informed advanced chemistry topics.



All Year 1 and 2 core modules 


The over-arching aims of these modules is to prepare students for a professional or research career in Chemistry by expanding core chemistry knowledge into advanced, research-based topics to provide a wider and deeper understanding of particular areas of chemistry.

The key aims of each of the segments are:

Advanced Separations - to develop an understanding of how the principles and methods of advanced separation science and mass spectrometry are applied in modern analytical chemistry.

Biocatalysis by Organic Cofactors – to introduces students to organic (bio)chemistry as catalysed by organic cofactors, exploring the link between the catalyst structure and biological function.

Electronic Structure Theory – to equip students with a more detailed knowledge of the principles, derivations and some applications of electronic structure calculations. In general, an appreciation is cultivated for the ideas and algorithm behind practical ab initio calculations carried out by widely available computer programs (e.g. GAUSSIAN).

EPR Spectroscopy – to introduce students to electron paramagnetic resonance (EPR) spectroscopy.

Porous MOFs - This course unit introduces students to porous metal-organic frameworks.

Structure Determination of Organic Compounds – to provide students with the practical skills needed to elucidate the structure of organic molecules by interpreting spectroscopic data.


Learning outcomes

On successful completion of the course students should be able to:

Advanced Separations:

  • Reflect on the challenges in determining complex multi-component systems
  • Describe the principles of advanced separation science and mass spectrometry techniques to obtain experimental measurements in the most challenging analytical tasks
  • Explain and justify the configuration and design principles of advanced instrumentation for the above techniques.
  • Evaluate the strengths and limitations of the above techniques and argue how they can be used in combination to meet analytical challenges
  • Construct appropriate analytical strategies for a variety of chemical and biological problems.

Biocatalysis by organic cofactors:

  • Describe the role of organic cofactors in biocatalysis and identify various cofactors based on their structure
  • Explain how the structure of organic cofactors is tailored to the corresponding biocatalytic function
  • Evaluate the effect(s) on protein binding and/or biocatalytic function of cofactor structure modifications
  • Rationalise the component steps in mechanisms of covalent catalysis by PLP/TPP and highlight aspects under enzyme control
  • Rationalise the components steps in redox mechanisms catalysed by FAD/FMN/NAD(P)H and highlight aspects under enzyme control

Electronic Structure Theory:

  • Understand the basic ideas behind the Hartree-Fock method.
  • Explain and apply the Hückel method.
  • Construct explicit Hamiltonians for given systems.
  • Understand the basic ideas behind Density Functional Theory.
  • Explain in detail the symbol for a Gaussian basis set.
  • Explain key mathematical formulae.
  • Describe the practical performance of HF.

EPR Spectroscopy:

  • Describe: the basics of the EPR experiment, the resonance condition, the effect of sample phase and orientation
  • Explain: anisotropy, single orientation spectra, powder spectra, road maps and symmetry in EPR
  • Apply: spin-Hamiltonian parameters, nuclear properties and spin density distribution to interpret or to predict EPR spectra
  • Calculate: g- and A-values from spectra, interconversion of units for hyperfine coupling, isotropic EPR parameters from anisotropic ones
  • Construct: EPR spectra from spin-Hamiltonian parameters for S = 1/2 and for S = 1
  • Evaluate: electronic structure, geometric structure, spin density distribution and covalency

Porous MOFs (S. Yang)

  • metal-organic frameworks and their underlying coordination chemistry,
  • crystal engineering,
  • neutron scattering, diffraction, crystallography,
  • dynamics, thermal analysis, and surface-gas interactions

Structure Determination of Organic Compounds:

  • Identify and classify the spin system of complex organic molecules using Pople notation.
  • Interpret spectroscopic data of complex organic molecules.
  • Collect and combine all the information extracted from spectra to elucidate the structure of complex organic molecules.
  • Explain the structure assignment of an organic molecule from spectra.

Transferable skills and personal qualities

Problem solving, analytical skills, time management.


Assessment methods

Method Weight
Written exam 100%

Feedback methods

Each segment of the course will provide a minimum of 1 workshop/example class.

Lecturing staff will provide Office Hours during the course

After the exam marking has been completed students are able to view their examination scripts.


Recommended reading

Specific reading material, including research articles will be provided separately for each segment.


Study hours

Scheduled activity hours
Assessment written exam 1.5
Lectures 21
Supervised time in studio/wksp 3
Independent study hours
Independent study 74.5

Teaching staff

Staff member Role
Jorge Bures Amat Unit coordinator
Nicholas Lockyer Unit coordinator
Paul Popelier Unit coordinator
David Collison Unit coordinator
David Leys Unit coordinator
Perdita Barran Unit coordinator
Sihai Yang Unit coordinator

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