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2021/22 Undergraduate Module Catalogue

CHEM2191 Structure and Spectroscopy

10 creditsClass Size: 200

Module manager: Dr Stuart Warriner

Taught: Semester 1 (Sep to Jan) View Timetable

Year running 2021/22

Pre-requisite qualifications

Level 1 Chemistry or equivalent

Module replaces

CHEM2190 Structure and Spectroscopy

This module is not approved as a discovery module

Module summary

This course will provide students with the skills to interpret NMR and mass spectra to determine structures of small molecules, building on skills developed in level 1. Further, the course will introduce the use of point groups to describe the symmetry of molecules and how this mathematical understanding of symmetry helps describe molecular orbitals and vibrations. Building again on level 1, students’ understanding of the use of infrared and electronic spectroscopy to probe transitions between vibrational and electronic states will be further developed.


On completion of the module, students should be able to:
- use 1H, 13C NMR, and mass spectrometry in combination in the determination of organic compounds;
- understand the principles underlying NMR spectroscopy and applications to other nuclei;
- appreciate the importance of molecular symmetry and symmetry elements;
- understand the principles behind vibrational (IR) and electronic (UV-vis) spectroscopy, and appreciate the importance of the symmetry of vibrational and electronic states.

Learning outcomes
1) Understand and apply 1-dimensional 1H NMR to structure assignment – understand the effects of structure on chemical shifts;
2) Understand complex coupling patterns including the effects of dihedral angle on coupling constants;
3) Understand the use of carbon, fluorine and other NMR nuclei in structural determination of molecules;
4) Understand the application of mass spectrometry to determine molecular formulae and fragmentation patterns for organic molecules;
5) Be able to identify symmetry elements and describe the effects of symmetry operations upon a molecule;
6) Be able to use character tables to identify reducible and irreducible representations;
7) Understand and solve problems involving the relationship between molecular symmetry and different types of spectroscopy;
8) Understand and solve problems involving the theory of vibrational (infrared) spectroscopy;
9) Understand and solve problems involving the theory of electronic (UV-vis) spectroscopy.


Principles of NMR: magnetic fields and nuclear spin; radiofrequency pulses and magnetization; relaxation; chemical shift; the origin of resonance splitting.
Applications of NMR: Revision of level 1: chemical shift tables and basic multiplets; second order effects; advanced multiplet analysis, the Karplus equation; Other nuclei: 13C, DEPT etc; Other nuclei: inorganic examples; 2D NMR.
Mass spectrometry: Techniques; accurate mass and isotope patterns.
Symmetry: From symmetry to maths – why bother with group theory? Classification of molecules according to symmetry. Symmetries of molecular vibrations, orbitals and allowed transitions.
Vibrational (infrared) spectroscopy – difference between gas, solution and solid phase. Anharmonicity. Symmetry – allowed transitions, IR and Raman active vibrational modes.
Electronic (UV-vis) spectroscopy – difference between solution and gas phase. Mechanisms for depopulation of excited states (fluorescence). Symmetry – allowed transitions.

Teaching methods

Due to COVID-19, teaching and assessment activities are being kept under review - see module enrolment pages for information

Delivery typeNumberLength hoursStudent hours
Private study hours91.00
Total Contact hours9.00
Total hours (100hr per 10 credits)100.00

Private study

Working though online material, background reading and preparing for workshops (47h).
Working through formative problems including online learning (18h).
Preparation for tutorials (6h).
Preparation for exam (20h).

Opportunities for Formative Feedback

Short online MCQs. Online workshops with in-class feedback.

Methods of assessment

Due to COVID-19, teaching and assessment activities are being kept under review - see module enrolment pages for information

Exam typeExam duration% of formal assessment
Open Book exam3 hr 100.00
Total percentage (Assessment Exams)100.00

Normally resits will be assessed by the same methodology as the first attempt, unless otherwise stated

Reading list

The reading list is available from the Library website

Last updated: 02/07/2021 10:55:13


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