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CHY2401 : Structural Chemistry

  • Offered for Year: 2020/21
  • Module Leader(s): Dr Corinne Wills
  • Lecturer: Dr John Errington, Dr Mike Probert
  • Practical Supervisor: Dr Hanno Kossen
  • Owning School: Natural and Environmental Sciences
  • Teaching Location: Newcastle City Campus
Semester 1 Credit Value: 20
ECTS Credits: 10.0


To introduce the principles of NMR spectroscopy and to familiarise students with the analysis of the NMR spectra of some organic and inorganic compounds; to explain the principles of X-ray diffraction by single crystals and the application of these principles in practical structure determination; to provide students with an appreciation and understanding of all aspects of modern mass spectrometry, building on their knowledge of traditional electron impact mass spectrometry; to provide the necessary background for the interpretation of the vibrational spectra of inorganic and organic molecules

Outline Of Syllabus

Magnetic Resonance Spectroscopy and Organic Compound Identification
Dr C Wills

1 Revision of NMR spectroscopy
2 Chemical shifts and splitting patterns
3 Carbon 13 NMR and 2D NMR and their uses
4-6 Interpreting NMR spectra and other analytical data in identification of organic compounds

Magnetic Resonance Spectroscopy and Inorganic Compound Identification
Dr C Wills

1 More complex NMR techniques and their uses
2-3 Nuclei with spins >1/2 and their spectra
4 Dynamic NMR and interpreting temperature dependent spectra
5-6 Identification of inorganic/organometallic compounds by interpretation of NMR spectra and other analytical data

Crystallographic Methods
Dr M Probert

1 Introduction; the basis of crystallographic methods
2 Diffraction of X-rays by molecules and crystals: geometry and symmetry
3 The intensities of diffracted X-rays
4 Crystallography practice: from sample to diffraction pattern
5 Crystallography practice: from diffraction pattern to structure
6 Results and their significance
7 Case studies
8 Powder diffraction 1
9 Powder diffraction 11
10 Solvent inclusion, twinning, disorders and others

Chemical Applications of Symmetry
Dr RJ Errington

1 Review of previous material on symmetry elements, symmetry operations and point groups. Introduction to character tables.
2-3 Irreducible and reducible representations. Symmetry analysis of stretching vibrations of small symmetric molecules; normal modes; IR and Raman activity; determination of molecular shape from vibrational spectra.
4-5 Symmetry properties of atomic orbitals and their combination to give molecular orbitals: • and • orbitals of small symmetric molecules; symmetry analysis of d-orbitals in transition metal complexes and the consequences for spectroscopy and other properties.

Mass Spectrometry
Dr H Kossen

1 Introduction and EI instrumentation
2 Fragmentations in EIMS
3.1 Further fragmentation and structure determination
3.2 ESI and LC-MS/GC-MS
4 Other 'soft' ionisation methods: CI, FAB, MALDI-TOF, MS-MS
5 Inorganic MS and ICP
6 IR and UV revision and combined study problems
7 Revision seminar

Laboratory Course
Course organiser: Dr H Kossen

1 The Cambridge Structural Database
2+3 Molecular Symmetry and Group Theory
4+10 X-Ray Diffraction
5+8 Organic NMR Problem Solving
6+9 Inorganic NMR Problem Solving
7 Mass Spectrometry and Isotope Patterns

Teaching Methods

Module leaders are revising this content in light of the Covid 19 restrictions.
Revised and approved detail information will be available by 17 August.

Assessment Methods

Module leaders are revising this content in light of the Covid 19 restrictions.
Revised and approved detail information will be available by 17 August.

Reading Lists