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BSc Chemistry with Medicinal Chemistry

Year of entry: 2024

Course unit details:
Energy and Change

Course unit fact file
Unit code CHEM10212
Credit rating 10
Unit level Level 1
Teaching period(s) Semester 2
Available as a free choice unit? No

Overview

This course unit detail provides the framework for delivery in 22/23 and may be subject to change due to any additional Covid-19 impact.  Please see Blackboard / course unit related emails for any further updates.

Reflection on prior learning: the 1st Law of thermodynamics: internal energy, heat, work, enthalpy and heat capacity

2nd Law of thermodynamics: entropy, spontaneous processes and Gibbs energy; chemical potential; equilibrium constant; the 3rd Law of thermodynamics

Reaction kinetics: elementary reactions, rate laws, order of reaction, parallel and consecutive reactions, rate determining step, the steady state approximation, Arrhenius equation

Introduction to quantum mechanics: wave-particle duality, wavefunctions, probability interpretation of wavefunctions, observables and operators, eigenvalue equations, the Schrödinger Equation; four exact solutions to the Schrodinger Equation

Molecular spectroscopy: the Born-Oppenheimer approximation, transitions between energy levels, quantum mechanical selection rules, quantisation of energy levels for nuclear motion, pure rotational spectroscopy, the harmonic oscillator, rotational and vibrational absorption spectra of small molecules

 

 

Aims

Course unit aims:

  • Provide an introduction to the physical principles underlying all chemical phenomena
  • Lay the foundations of a knowledge and understanding of physical chemistry which will permit rapid progress to advanced topics in subsequent years of the course
  • Introduce and develop those aspects of physical chemistry related to quantum mechanical models of spectroscopy and electronic structure, and the thermodynamic and kinetic governance of chemical processes

 

Learning outcomes

On successful completion of the course students should be able to: 

- Apply basic knowledge and principles to describe and rationalise chemical change in clearly defined situations in terms of energetics and rates

- Describe and rationalise the interaction of light with atoms and molecules in terms of quantised energy levels

with the specific learning outcomes:
ILO1 explain the nature of the First Law
ILO2 perform calculations using U, q, w, ΔH
ILO3 explain the nature of the Second Law
ILO4 perform calculations using ΔH, ΔG, ΔS etc.
ILO5 describe the concept of chemical potential
ILO6 describe the relationship between ΔS, ΔG and K
ILO7 explain the nature of the Third Law
ILO8 describe and explain rate laws for 0th, 1st and 2nd order reactions
ILO9 analyse kinetic data in order to extract reaction order, rate constants and activation energy
ILO10 explain how observable quantities can be obtained from wavefunctions via the application of quantum mechanical operators
ILO11 apply the Schrodinger equation to simple wavefunctions in order to derive energy levels for the particle in a box, particle on a ring, particle on a sphere, and the simple harmonic oscillator
ILO12 explain the basis of the Born-Oppenheimer approximation and its use in the simplification of molecular wavefunctions into nuclear and electronic terms
ILO13 explain how selection rules are obtained from a quantum mechanical approach to transitions between energy levels
ILO14 describe the basis of rotational and vibrational spectra of molecules using quantum mechanical principles
ILO15 analyse rotational and vibrational spectra to extract spectral parameters such as B and ω
ILO16 determine molecular parameters such as bond lengths and force constants from spectroscopic data

 

Syllabus

The First Law of Thermodynamics and U, q, w, ΔH
The Second Law of Thermodynamics and ΔH, ΔG, ΔS
The concept of chemical potential
The relationship between ΔS, ΔG and K
The Third Law of Thermodynamics
An introduction to chemical reaction rates
Rate laws for 0th, 1st and 2nd order reactions
The determination of reaction order, rate constants and activation energy
Observable quantities that can be obtained from wavefunctions via the application of quantum mechanical operators
Application of the Schrodinger equation to simple wavefunctions in order to derive energy levels for the particle in a box, particle on a ring, particle on a sphere, and the simple harmonic oscillator
The basis of the Born-Oppenheimer approximation and its use in the simplification of molecular wavefunctions into nuclear and electronic terms
Selection rules from a quantum mechanical approach to transitions between energy levels
The basis of rotational and vibrational spectra of molecules using quantum mechanical principles
The extraction of spectral parameters such as B and ω from rotational and vibrational spectra
How to determine molecular parameters such as bond lengths and force constants from spectroscopic data
 

Knowledge and understanding

 

 

 

Transferable skills and personal qualities

The following transferable skills will need to be used by students in order to complete this unit successfully: 
- Develop the following transferable skills: analytical, investigative, problem solving, numerical and mathematical
- Understand the physical principles underlying most chemical phenomena
- Handle mathematical models of the physical world
- Understand and manipulate units

 

Assessment methods

Method Weight
Written exam 100%

Feedback methods

Model solutions and real-time feedback in tutorials and lecture workshops
Worked examples in lectures
Question discussion boards
Online support materials, include test exercises (formative assessments) that allow students to engage in problem-solving activities, with the provision of solutions and feedback.
Peer feedback during PASS sessions
Discussion of a specimen examination paper

 

Recommended reading

Chemical Structure & Reactivity, Keeler and Wothers, OUP, ISBN 978-0199289301

Physical Chemistry, Atkins, Oxford University Press, ISBN 0-19-850102-1

Book chapters, review articles, and further references available online through the library will be provided during the course.

Study hours

Scheduled activity hours
Lectures 19
Practical classes & workshops 3
Supervised time in studio/wksp 5
Tutorials 3
Independent study hours
Independent study 70

Teaching staff

Staff member Role
Jonathan Waltho Unit coordinator

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