STRUCTURE AND SPECTROSCOPY IN INORGANIC CHEMISTRY (DISTANCE LEARNING) - 2023/4

Module code: CHE3042

Module Overview

This module is a distance learning module, undertaken by MChem students while completing their placement. The module revisits and expands on level 5 inorganic chemistry content (symmetry / group theory) and extends the concepts to applications of molecular symmetry to molecular orbital theory and bonding, and to the rationalization of vibrational spectra. Other spectrometric and resonance characterization techniques are considered including electronic (UV/vis) spectroscopy, NMR, EPR, Mossbauer and EXAFS, some of which have been previously studied. However, previous study at level 5 is given in the context of organic chemistry and this module provides similar concepts applied to inorganic compounds. For example, the use of P- or F-NMR, as opposed to H- and C-NMR. Leading on from EXAFS, a new characterization technique, single crystal X-ray diffraction, is introduced. Throughout students are able to analyze real experimental data to solve problems. Therefore, this module builds upon level 5 content and provides knowledge and experience that may be useful at level 7, for project work where these techniques and their theory can be applied to novel research questions.

Module provider

Chemistry and Chemical Engineering

Module Leader

TURNER Scott (Chst Chm Eng)

Number of Credits: 15

ECTS Credits: 7.5

Framework: FHEQ Level 6

JACs code: F120

Module cap (Maximum number of students): N/A

Overall student workload

Independent Learning Hours: 98

Guided Learning: 40

Captured Content: 12

Module Availability

Semester 2

Prerequisites / Co-requisites

None.  

Module content

Indicative content topics:

1. The use of group theory applied to prediction and interpretation of simple vibrational spectra

 

1.1 Review of symmetry operations, point groups and character tables.

 

1.2 Mechanism to obtain reducible and irreducible representations, related to all motion of molecules, and how this is split into representations of translational, rotational and vibrational motion.

 

1.3 How to use group theory to assign symmetry labels (Mulliken) to experimental vibrational bands in IR or Raman spectra.

 

1.4 How to use of group theory to predict the number of bands and to determine if the bands are active in the infra-red or Raman spectrum.
 


2. The use of spectrometric / resonance methods in studying inorganic compounds

2.1 Review of spectroscopy basics, timescales and selection rules

2.2 Molecular vibrations and the complimentary nature of Raman and IR spectroscopies

2.4 Inorganic applications of Nuclear Magnetic resonance (NMR): coupling patterns, nuclei other than C and H, nuclei with I > ½ 

2.5 The basic theory and applications of Electron Paramagnetic Resonance (EPR)

 

2.7 Interpretation of electronic spectra using Tanabe-Sugano or Orgel diagrams
 

 

3. The basic theory and application of Mossbauer spectroscopy

 

3.1 Interpretation of spectra in terms of oxidation state and spin state of Fe complexes

 

3.2. The basic theory and application of EXAFS

 

3.3. Interpretation of EXAFS data in terms of oxidation state and coordination environment.

 


4. The theory and application of X-ray crystallography for crystal and molecular structure determination


4.1. The Phase problem and instrumentation.


4.2. Overview of crystal symmetry, unit cells, Bravais lattices and Miller planes and indices. The Bragg equation. Diffraction by single crystals vs powder. Scattering of X-rays

4.3. The basics of understanding equations and processes that link atom identities, conversion of scattering lengths and positions to intensities as a function of measuring angle. Thermal effects and other experimental variables such as R-factor.

4.4 Techniques for extraction of electron density maps from the experimental diffraction patterns. Direct methods, Patterson and Fourier Transform.

4.5. Use of software to view, manipulate and extract information from experimental spectrometric, resonance or diffraction data.

Assessment pattern

Assessment type Unit of assessment Weighting
Coursework Unassisted Problems 80
Coursework Assisted Problems 20

Alternative Assessment

None available

Assessment Strategy

The assessment strategy is designed to provide students with the opportunity to demonstrate:

 

That students understand the theoretical fundamentals of a range of compound characterization techniques as applied to Inorganic compounds. The student should be able to assess how this knowledge may be used to solve problems in inorganic compound characterization. The student will demonstrate this ability by completing two problem sets with questions based on real experimental data. The problem-sets will be split into sub-sets dealing with an individual technique, followed by a multi-technique problem, culminating in a more open problem where any technique can be applied at the discretion of the student. Thus, the student will be trained to solve limited problems using one or two experimental data sets and then progress to solve more complex problems that require data from multiple techniques and input from the student on what techniques are appropriate. The assessment consists of two problem sets, completed as coursework: an assisted component (20%) and an unassisted component (80%). For the assisted component each student may ask for limited help and direction in solving the problems. The feedback and discussion will provide information to answer the second unassisted problem set, which is completed without being able to request further guidance.

 

 Thus, the summative assessment for this module consists of:


  • Coursework, 80%. Unassisted problem set (addresses learning outcomes 1-4)

  • Coursework, 20%. Assisted problem set (addresses learning outcomes 1-4)



 

  Formative assessment

Example problem sets from previous years will be available which students may complete and obtain feedback before the coursework deadlines. The first assisted coursework is explicitly intended to allow students to ask for direction and prompts to answer the problems, with the feedback being directly relevant to the second unassisted coursework.

 

  Feedback

Since this is a distance learning module, student’s will be able to contact the module coordinator at any point in the module to clarify content. Student may also ask for further video content to expand on topics. Feedback will be given before summative assessment deadlines for the example problem sets.

Module aims

  • To revise aspects of level 5 molecular symmetry and consider application of the associated group theory to predict or interpret vibrational spectra of inorganic complexes.
  • To build upon level 5 organic-centric spectrometric methods and develop their applications in Inorganic Chemistry, specific techniques are multinuclear NMR, IR / Raman and UV/Vis
  • To introduce new characterization techniques EPR and Mossbauer spectroscopy with specific applications in Inorganic Chemistry.
  • To introduce the new X-ray methods EXAFS and crystal X-ray diffraction (XRD), as an extension to powder XRD as taught in the level 5 Materials module
  • To give the students practice and opportunity to solve problems with specialist Chemistry software used to interrogate XRD data or other spectrometric data

Learning outcomes

Attributes Developed
001 Be able to quickly identify point groups and use group theory to predict or rationalize vibrational spectra of simple inorganic complexes. KC
002 Be able to discuss key concepts that underly the application of spectrometric, resonance or diffraction methods to inorganic chemistry. KCP
003 Be able to apply key concepts to solve a range of problems using experimental of simulated data. KCPT
004 Be able to use specialized software to read and interrogate experimental data from spectrometric, resonance or diffraction techniques. KCPT

Attributes Developed

C - Cognitive/analytical

K - Subject knowledge

T - Transferable skills

P - Professional/Practical skills

Methods of Teaching / Learning

The learning and teaching strategy is designed to:

Support students that are studying at a distance, through delivery via captured content, directed reading and online discussions, together with opportunities for one-to-one assistance with problem-based questions. Students will be encouraged to self-study by providing content in the form of basic theory and giving directed reading for further research on the range of topics related to the characterisation of Inorganic materials. Directed reading will take the form of application of the techniques, taken from the recent research literature. The student will be expected to understand and synthesise knowledge through self-study, together with leveraging opportunities to engage with the academic to expand on concepts in more detail and to clarify information discovered through their broader reading.

The learning and teaching methods:
12 hours of captured content: reviews the fundamentals of the characterisation techniques and provides examples of how they are applied to inorganic compounds

40 hours of guided learning: designed to enrich the fundamental information delivered via the captured content. This consists of directed reading and opportunities to discussion of concepts with the academics.  

98 hours of self-study: includes personal research and solving problem sets

Indicated Lecture Hours (which may also include seminars, tutorials, workshops and other contact time) are approximate and may include in-class tests where one or more of these are an assessment on the module. In-class tests are scheduled/organised separately to taught content and will be published on to student personal timetables, where they apply to taken modules, as soon as they are finalised by central administration. This will usually be after the initial publication of the teaching timetable for the relevant semester.

Reading list

https://readinglists.surrey.ac.uk
Upon accessing the reading list, please search for the module using the module code: CHE3042

Other information

The School of Chemistry and Chemical Engineering is committed to developing graduates with strengths in Employability, Digital Capabilities, Global and Cultural Capabilities, Sustainability, and Resourcefulness and Resilience. This module is designed to allow students to develop knowledge, skills, and capabilities in the following areas:

 

Each student’s general Digital Capabilities will be maintained and enhanced, since this distance learning module requires engaging with the VLE platform, online discussions, email communication and video meetings. Each student will also use specialist Chemistry software to interrogate chemical structures and data which addresses subject specific Digital Capabilities. The Resilience and Resourcefulness of each student will be improved by a requirement for significant self-study and associated skills in time-management since all tasks are completed while a student is on placement in an industrial setting. This module provides skills and knowledge directly relevant to Employability in all Chemical sectors since it improves the student’s knowledge in and ability to use common widely used characterization techniques. The module also uses real-world experimental data in most examples and problem-sets.

Programmes this module appears in

Programme Semester Classification Qualifying conditions
Chemistry MChem 2 Compulsory A weighted aggregate mark of 40% is required to pass the module
Chemistry with Forensic Investigation MChem 2 Compulsory A weighted aggregate mark of 40% is required to pass the module
Medicinal Chemistry MChem 2 Compulsory A weighted aggregate mark of 40% is required to pass the module

Please note that the information detailed within this record is accurate at the time of publishing and may be subject to change. This record contains information for the most up to date version of the programme / module for the 2023/4 academic year.