Prof. Patrick W. Fowler - Profiles - Staff - Chemistry

Biographical Sketch

Professor Fowler obtained a BSc in Chemistry from the University of Sheffield in 1977, after which he obtained his PhD in Chemistry from the same university in 1980. He was a SERC Postdoctoral Fellow at the University of Cambridge from 1980 to 1983. In 1984 he became a Senior Demonstrator at the University of Durham, followed by a Postdoctoral Research Fellowship at the University of Cambridge in 1985. In 1985 he became a Lecturer in Physical Chemistry at the University of Exeter, where he was promoted to Reader in 1990 and Professor in 1995. In 2005 he became professor of Theoretical Chemistry at the University of Sheffield. He was elected Fellow of the Royal Society in 2012.

Awards

RSC Corday-Morgan Medal (1992); RSC Tilden Lecturer (2004/5); Professeur Invité, Ecole Nationale Supérieure, Paris (1996-2005); Royal-Society-Wolfson Research Merit Award (2004-2009); Professeur Invité, Université Paul Sabatier, Toulouse (2007).

Research Keywords

Theoretical chemistry, molecular properties, ring currents, aromaticity, fullerenes, molecular electronic devices, symmetry and discrete mathematics in chemistry.

Teaching Keywords

Physical & Theoretical Chemistry; Mathematics; Physics

Selected Publications:

The "Anthracene Problem": Closed-Form Conjugated-Circuit Models of Ring Currents in Linear Polyacenes, Patrick W. Fowler and Wendy Myrvold, J. Phys. Chem. A 2011, 115, 13191-13200.
Non-IPR fullerenes with properly closed shells, P. W. Fowler and W. Myrvold, PCCP 2010, 12, 14822-14826.
Investigating the Threshold of Aromaticity and Antiaromaticity by Variation of Nuclear Charge, P. W. Fowler, D. E. Bean and M. Seed, J. Phys. Chem. A 2010, 114, 10742-10749.
The chemical roots of the matching polynomial, R. Chauvin, C. Lepetit, P. W. Fowler and J. P. Malrieu, PCCP 2010, 12, 5295-5306.
Double Aromaticity in "Boron Toroids", D. E. Bean and P. W. Fowler, J Phys Chem C 2009, 113, 15569-15575.
Conduction in graphenes, P. W. Fowler, B. T. Pickup, T. Z. Todorova and W. Myrvold, J. Chem. Phys. 2009, 131, 244110-8.
A selection rule for molecular conduction, P. W. Fowler, B. T. Pickup, T. Z. Todorova and W. Myrvold, J. Chem. Phys. 2009, 131, 044104.
Ring-current aromaticity in open-shell systems, A. Soncini and P. W. Fowler, Chem. Phys. Lett. 2008, 450, 431-436.
An analytical model for steady-state currents in conjugated systems, B. T. Pickup and P. W. Fowler, Chem. Phys. Lett. 2008, 459, 198-202.
Equiconducting molecular conductors, P. W. Fowler, B. T. Pickup and T. Z. Todorova, Chem. Phys. Lett. 2008, 465, 142-146.
Ipsocentric ring currents in density functional theory, R. W. A. Havenith and P. W. Fowler, Chem. Phys. Lett. 2007, 449, 347-353.

Research Interests

Ring Current Map of Porphycene Aromaticity: Attribution of aromaticity to a molecule is associated with a loose cluster of criteria based on geometric, energetic and reactivity properties, but one persuasive definition is based on magnetic properties: ability to sustain an induced diatropic ring current. Using modern ipsocentric methods it is possible to perform calculations that map the currents, giving a direct quantitative visualisation of aromaticity and anti-aromaticity, but also explaining the patterns of current in terms of orbitals, energies, nodes and symmetry the standard toolkit of qualitative chemical theory. Our most recent work includes a qualitative `band theory´ of the currents in giant graphite-flake molecules. Two new projects investigate the magnetic response of `exotic carbon nanostructures´, including toroidal and Möbius-twisted carbon (PhD research project of David Bean) and the connection between induced currents and the ballistic currents in single-molecule devices (PhD research project of Tsanka Todorova). We are working on ring-current aspects of the many proposed types of aromaticity, aiming to supply symmetry/topological criteria for each. We have strong collaborations in this area with Physical Organic and Theoretical Chemistry groups in Utrecht, Warsaw, Modena, Salerno and Toulouse.

Fullerenes: We are exploring the systematic theoretical chemistry of the fullerenes based on classical chemical ideas e.g. the 60+6k `leapfrog principle´ equivalent of Hückel´s 4n+2 rule. A series of papers and a book, the `Atlas of Fullerenes´ (OUP, now in Dover), have contributed to a comprehensive qualitative theory of the fullerenes using graphs, groups, and discrete mathematics to derive principles for enumeration, geometry, electronic structure, spectroscopic signature, isomerisation, growth & destruction, and reactivity. Rationalisation of stoichiometry, structure, symmetry of species such as fully brominated C60Br24 by purely combinatoric arguments led to our ongoing investigation of `closed-shell independence numbers´. We are collaborating on graph-theoretical aspects of fullerenes with Mathematics and Computer Science groups at the Universities of Ghent, Malta and Victoria (BC).
Gas-phase reactions

Molecular properties: Two areas of longstanding interest are the properties of weak complexes, modelled using electrostatic and other considerations from the theory of intermolecular forces, and the properties of ions in crystals, where the focus is on computation of the drastic effects of the crystalline environment on electric properties especially of anions, and the interpretation of these changes in terms of electrostatic and overlap models.

Interdisciplinary: Group theory as used by chemists has applications in many neighbouring fields. Symmetry generalisations of engineering principles such as Maxwell´s Rule and Mobility Criteria, symmetry aspects of mathematical theorems such as the Euler Theorem, and symmetry in packing and covering problems are being investigated with research collaborators in Cambridge, Leuven and Budapest.
.

Teaching Section

Physical Chemistry

Undergraduate Courses Taught

CHM1001.1.P: "Atoms and the periodic table"
This segment introduces theories of the structure of atoms, with particular emphasis on electronic structure. An exploration of the consequences of the shell structure of atoms with regard to periodicity is included as well.
CHM1502: "Mathematics for chemists 2"
This course introduces concepts of differentiation and integration to introduce the link between those and practical chemistry (kinetics, thermodynamics, synthetic organic and inorganic chemistry, polymer chemistry, practical laboratory work and others); and to create a basis for the courses where more advanced mathematics will be introduced.
CHM1503: "Physical Principles in Chemistry"
This course develops the skills and ability in physical science required for Chemistry. Successful students will, at the end of the course, be able to perform the necessary physical analysis required for a modern Chemistry degree.
CHM2304.4: "Quantum mechanics"
This segment follows on from the qualitative introductory material concerned with atomic and molecular electronic structure in the Module CHM1001. It provides an introduction to quantum mechanics and some examples.
CHM4005.6/CHM4006.6: "Graph Theory for Chemists"
This unit describes some qualitative methods based on graph theory to illustrate their power as tools for understanding electronic structure and molecular properties of conjugated systems.

Tutorial & Workshop Support

First Year General Tutorials.
First Year Workshops.
Second Year Physical Chemistry Tutorials.
Fourth Year Workshops.
Third Year Literature Review.

Laboratory Teaching

Third Year Advanced Physical Chemistry
Fourth Year Research Project.

Prof. Patrick W. Fowler, FRS

Professor of Theoretical Chemistry