BSc Chemistry with Medicinal Chemistry

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Pre-requisite units: CHEM10101, CHEM10212, CHEM10312, CHEM20312, CHEM20212, CHEM20611, CHEM30211 

The unit aims to:

- describe the theory and techniques that have made the diffraction of X-rays by crystalline materials, one of the most powerful tools available to chemists;

- introduce some of the vast array of structures of inorganic extended crystalline solids and to illustrate how the structure of the solid is related to the bonding and chemical composition within the solid, and its properties are related to the structure, bonding and chemical composition.

- provide a detailed understanding of surface chemistry and to develop an appreciation of the importance of surface chemistry in a range of applications. 

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

• Describe the range of chemical information available from diffraction-based techniques.
• Explain the basis of powder diffraction and index a powder diffraction pattern to extract lattice parameters.  
• Derive the Bragg equation and show how its components relate to X-ray diffraction from a crystal.  
• Determine the Miller indices for a given set of crystallographic planes and the d-spacing of those planes based on the unit cell parameters.
• Describe the concept of the asymmetric unit and explain how it relates to the structure of a crystal.
• Describe atomic scattering factors and how the intensity of a reflection and its phase relates to atomic positions within a unit cell.
• Apply the principles of crystal structure refinement to solve simple diffraction problems.
• Describe crystal structures of solids using crystallographic terms and concepts such as close packing of spheres and space-filling polyhedral.
• Rationalise the structural and thermodynamic properties of inorganic extended crystalline solids based on bonding, atom/ion sizes and non-bonding electrons.
• Rationalise the electronic conductivity of inorganic extended-crystalline-solids based on the magnitude and thermal behaviour of conductivity, the band structure and the chemical composition of the compound.
• Explain the ionic conductivity of an inorganic extended-crystalline-solid based on the structure of the compound, its chemical composition, and the type and number of the point defects in the solid.
• Describe the physical and electronic structure of the solid surfaces of elements and simple compounds and use this to explain chemical bonding of atoms and molecules to surfaces;
• Evaluate the rates and mechanisms of key surface processes in terms of component thermodynamic and kinetic aspects;
• Describe the physical structure of liquid surfaces and the origins of surface tension, surface excess, surface pressure and surface activity;
• Use the Gibbs-Duhem equation and the Gibbs adsorption isotherm to rationalise the behavior of surfactants and to explain the formation and stability of micelles;  
• Outline key heterogeneous catalytic schemes and deconstruct them into component surface- and gas-phase chemical processes; 

X-ray diffraction and crystallography:

i. Diffraction and how crystallography takes advantage of the principle of diffraction.

ii. The crystal, the unit cell and the 14 different Bravais lattices.

iii. Identifying the symmetry of a unit cell from its metric parameters.

iv. The Bragg equation and how its components relate to X-ray diffraction from a crystal.

v. The relationship between crystallographic planes, Miller indices and the reciprocal lattice.

vi. The asymmetric unit and how it relates to the structure of a crystal.

vii. Identify which systematic absences relate to which symmetry operations and determine the space group of a unit cell from its systematic absences.  

viii. Atomic scattering factors and how the intensity of a reflection and its phase relates to atomic positions within a unit cell.

ix. How to overcome the phase problem in solving crystal structures and the principles of crystal structure refinement.

Structure and Properties of Inorganic Extended Crystalline Solids

(i) Description of crystal structures of inorganic crystalline extended solid compounds in terms of unit cells, close packing of spheres and space-filling polyhedral;

(ii) Understand the structure of metals & simple inorganic compounds including NaCl, TiO2, CdCl2, CaF2, ZnS, CsCl, spinels and perovskites;

(iii) Counting the number of atoms in a unit cell;

(iv) Structural characteristics of ionically, covalently or partially covalent bound inorganic crystalline extended solids and structure prediction;

(v) Use of ionic radii to predict structures and determine the lattice energy of ionic compounds;

(vi) Effect of d and lower period s electrons on ionic radii, interstitial site preferences and structure of inorganic crystalline extended solids;

(vii) Chemical approach to bands and electronic conductivity in elemental and inorganic solids;

(viii) Differentiation of metals, intrinsic & extrinsic n-/ p- type semiconductors and insulators in terms of electronic conductivity, band structure and the effect of temperature on electronic conductivity;

(ix) Band structure of transition metal compounds and understanding why transition metal compounds exhibit metallic or non-metallic electronic conduction properties;

(x) Point defects and their formation;

(xi) Defects that can be introduced into inorganic crystalline extended solids through use of extrinsic doping or by the exhibition of variable valency by one of the elements in the parent compound;

(xii) Ionic conductivity in inorganic crystalline extended solids and it’s connection to the point defects in the solid;

(xiii) Temperature, compositional and structure dependency of ionic conduction in inorganic crystalline extended solids and solid electrolytes;

(xiv) Intercalation cathodes in Li-based rechargeable batteries including how they behave as intercalation hosts, non-stoichiometric variable valency compounds, electronic and ionic conductors during the processes of battery discharging and recharging.

Surfaces, Interfaces and Catalysis

Surface physical structure: the use of Miller indices to index the surface planes of solids; deriving and using unit mesh vectors; adsorbates on surfaces; surface reconstructions; adsorbate-induced reconstructions; low-energy electron diffraction by surfaces.  

Surface reactivity of solids: band structure; energy levels in reciprocal space; the effects of periodic lattice: the Brillouin zone; electronic adsorption interactions.

Kinetics and thermodynamics of adsorption on solid surfaces: using the PES to describe adsorption; surface diffusion; kinetics of adsorption on a surface: derivation of the Langmuir isotherm; multilayer adsorption and the BET isotherm; measuring the enthalpy of adsorption; surface chemical reaction mechanisms and kinetics; basic thermodynamics of surface reactio

Whole class feedback provided in synchronous sessions/ workshops (MPA 5, MB 5, AW 9) as lecturer works through the worksheet problems that students have tried (including a revision feedback synchronous session based on previous exam papers)

Self feedback provided through provision of the model answers for all worksheet problems for students to go through in their own time.

Action feedback from above in on-line quizzes (e-learning) open after synchronous sessions that have instant automated feedback

Individual feedback can be obtained on any aspect of the module at the end of synchronous sessions or the weekly feedback office hours or individually organised in-person/ virtual meetings/ email.

Post-examination feedback (able to view marked examination scripts) 
 

W. Clegg, Crystal Structure Determination, Oxford Chemistry Primers

S. Girolami, X-ray Crystallography, University Science Books.

A. R. West, Basic Solid State Chemistry,Wiley

L. Smart and E. Moore, Solid State Chemistry An Introduction, Chapman and Hall

M. T. Weller, Inorganic Materials Chemistry, Oxford Chemistry Primers

P.W. Atkins, J. de Paula and J. Keeler, Physical Chemistry, 11th Ed., Oxford University Press

K.W. Kolasinski, Surface Science, 3rd Ed., Wiley