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Details of Grant 

EPSRC Reference: GR/R43426/01
Title: Modelling the hydrogen bonding and supramolecular structures formed in conjugated polymers
Principal Investigator: Monkman, Professor A
Other Investigators:
Researcher Co-Investigators:
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Department: Physics
Organisation: Durham, University of
Scheme: Standard Research (Pre-FEC)
Starts: 01 June 2001 Ends: 31 May 2004 Value (£): 171,008
EPSRC Research Topic Classifications:
Materials Characterisation
EPSRC Industrial Sector Classifications:
Electronics Manufacturing
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Summary on Grant Application Form
This project aims to substantially enhance our understanding of the molecular and electronic structure of a number of doped polyaniline systems using theoretical methods. In particular, the phenyl-phenyl interactions and hydrogen bonding in doped polyaniline systems will be studied with a view to explaining the pseudo metallic electrical conductivity of bulk camphorsulphonic acid doped samples and self-organised supramolecule formation in systems containing hexylresorcinol. More specifically, a hierarchical approach to modelling the systems will be employed, where each level of computational theory will be used as the precursor to the next until an acceptable level of self-consistency is achieved. Molecular charge density will be thoroughly investigated as a means of interpreting the bonding present. Our understanding of various experimental features of each system will be increased using calculations designed to predict various spectroscopic quantities, including IR/Raman/UV-Vis and NMR spectra. Crystal structures will be obtained where possible and enhanced using molecular modelling techniques. The model will then be used to study hydrogen bonding in polypyridine. The ultimate goal of the project is to gather enough theoretical information on as many systems as possible in order to allow the prediction of new conjugated polymers with enhanced properties and predict new supramolecular systems in other hydrogen bonding conjugated polymers.
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