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CHY2401 : Structural Chemistry

  • Offered for Year: 2019/20
  • 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

Teaching Activities
Category Activity Number Length Student Hours Comment
Guided Independent StudyAssessment preparation and completion320:5026:40Revision for end of semester examination
Guided Independent StudyAssessment preparation and completion13:003:00End of semester examination
Scheduled Learning And Teaching ActivitiesLecture321:0032:00Problem based learning in classes
Guided Independent StudyAssessment preparation and completion186:2086:20Reading of textbooks and practice past paper questions
Guided Independent StudyAssessment preparation and completion52:0010:00Writing practical reports
Scheduled Learning And Teaching ActivitiesPractical58:0040:005 x 8h Practical sessions take place over 5 weeks which will include peer reviewed exercises
Scheduled Learning And Teaching ActivitiesWorkshops21:002:00Seminar
Jointly Taught With
Code Title
CHY8833Structural and Analytical Chemistry
Teaching Rationale And Relationship

This course covers the principal methods of structural determination used in modern chemistry.
The basis of the course is the lectures, but these are strongly reinforced by the closely integrated practical work which gives the students valuable personal experience of the most important techniques and how they can be applied in real life situations. The practical also provide a means of continuous assessment, and the tutorials are especially aimed at giving more theoretical backup

Assessment Methods

The format of resits will be determined by the Board of Examiners

Description Length Semester When Set Percentage Comment
Written Examination1801A75N/A
Exam Pairings
Module Code Module Title Semester Comment
CHY8833Structural and Analytical Chemistry1N/A
Other Assessment
Description Semester When Set Percentage Comment
Practical/lab report1M25composed of several individual dry lab reports as specified in the practical course handbook
Assessment Rationale And Relationship

The dry-lab practical assessed work will permit the student to practise and consolidate the lecture material and also allow the academic subject tutor to monitor progress towards the learning outcomes.

The examination will assess the student's knowledge and understanding of the basic principles of all areas of spectroscopy.

Study Abroad students may request to take their exam before the semester 1 exam period, in which case the format of the paper may differ from that shown in the MOF. Study Abroad students should contact the school to discuss this.

Reading Lists