CHEMY512-19B (HAM)

Structural Characterisation II

15 Points

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Division of Health Engineering Computing & Science
School of Science


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Paper Description

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This 15 point paper covers advanced topics in the area of structural analysis.
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Paper Structure

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X-ray Crystallography
(single crystal X-ray diffraction). Theory and experimental considerations, how to solve and refine crystal structures, interpretation and misinterpretation. Some basic training on how to solve and refine a structure. (G. C. Saunders)

Solid State NMR Spectroscopy Introduction to Solid State NMR Spectroscopy, theory and experimental practice and comparison with liquids NMR spectroscopy. (M. Mucalo)

Electrospray Mass Spectrometry Practical training on how to record a spectrum using the electrospray mass spectrometer. (W. Henderson)
Note: If the mass spectrometer is unavailable, an alternative to the practical component will be sought.

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Learning Outcomes

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Students who successfully complete the course should be able to:

  • X-ray crystallography

    The course provides an introduction to the theory and practice of X-ray crystallography. At the end of the course the student should be able to describe and explain the theoretical background to obtaining a diffraction pattern and obtaining a structure from this. The student should also be able to interpret and assess structures obtained by X-ray diffraction, in particular being able to avoid over- and mis-interpretation. This will be assessed by an examination and an assignment involving the solution and refinement of an easily solved structure. At the end of the paper a successful student should have the basis to be able to undergo further training in crystallography, but won't have sufficient training to be able to perform crystal structure determinations alone .

    Linked to the following assessments:
  • Solid State NMR Spectroscopy

    Discuss Aspects of Solid State NMR Spectroscopy

    The aim of the set of four lectures on Solid State NMR is to introduce this technique and to distinguish it from the more prevalent technique of NMR as applied to liquids. The course will cover sample preparation and acquisition and the special techniques required such as magic angle spinning (MAS) to simplify spectra acquired. Cross polarisation, as opposed to direct polarisation, will also be covered and the way that spectra can be interpreted in terms of the type of solid being analyzed and its temporal/spatial disorder.
    Linked to the following assessments:
  • Electrospray mass spectrometry

    Produce a spectrum of an assigned compound, with appropriate consideration and implementation of correct choice of ion mode, method, solvent, sample preparation technique, ionisation aids, and ionisation conditions.

    Interpret ESI mass spectra, with a focus on inorganic compounds, with a focus on m/z and isotope pattern matching.

    Linked to the following assessments:
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N.B. The Solid State NMR part of this paper will not have an assignment associated with it but 50% of the final exam will be devoted to questions associated with the Solid State NMR part of the paper.
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Assessment Components

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The internal assessment/exam ratio (as stated in the University Calendar) is 50:50. There is no final exam. The final exam makes up 50% of the overall mark.

The internal assessment/exam ratio (as stated in the University Calendar) is 50:50 or 0:0, whichever is more favourable for the student. The final exam makes up either 50% or 0% of the overall mark.

Component DescriptionDue Date TimePercentage of overall markSubmission MethodCompulsory
1. X-ray crystallography assignment
6 Sep 2019
5:00 PM
  • Email: Lecturer
2. Mass Spectrometry Instrument use
20 Sep 2019
No set time
3. Mass spectrometry Interpretation of Spectra 1
27 Sep 2019
5:00 PM
  • Email: Lecturer
4. Mass spectrometry Interpretation of Spectra 2
11 Oct 2019
5:00 PM
  • Email: Lecturer
5. Exam
Assessment Total:     100    
Failing to complete a compulsory assessment component of a paper will result in an IC grade
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Required and Recommended Readings

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Required Readings

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Reading materials will be provided by the lecturers either through Moodle, or at lectures.
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Online Support

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Some lecture notes will be available on Moodle.

Important announcements will be made on Moodle, and course participants are required to regularly access their e-mail account to receive these messages. Announcements may alternatively be made in lectures; any student who has missed a lecture should consult the lecturer concerned for any missed important information.

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150 hours including lectures, training and personal study
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Linkages to Other Papers

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This paper can be taken in conjunction with other 500-level papers in Chemistry (or other approved subject areas) as part of an overall MSc, MEnvSci, MSc(Tech), MSc(Research) or BSc(Hons) programme.
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Prerequisite papers: CHEMY303 or CHEM311 and CHEM313




Restricted papers: CHEM524

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