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Molecular dynamics in the organic solid state - x-ray crystallography and nmr investigations of the molecular disorder in inclusion compounds


Research objectives and content
Comprehension of molecular dynamics and disorder is a complicated and subtle topic but of great interest for solid state chemistry, and particularly design of materials with specific physical properties. This project aims the characterization of the molecular motions of guest molecules intercalated in various inclusion compounds. The methodology based on a combination of modern solid state NMR studies and X-Ray diffraction experiments, developed in the Inorganic Chemistry Laboratory of Oxford, will be improved and adapted for the specific case of intercalation compounds. Several host lattices will be tested in order to examine the influence of the inclusion environment upon the internal dynamics of the host molecule. Experimental results will be interpreted with assistance of mechanical and molecular dynamics calculations. The new synthetised inclusion materials will be the subject of a complete X-Ray
characterization, including possible order-disorder structural phase transitions studies.
Training content (objective, benefit and expected impact)
I will gained during this international experience a scientific knowledge concerning modern solid state NMR approach of disorder and dynamical processes. The host institution will benefit of my experiences in computational chemistry and in crystallographic characterization of phase transitions acquired during my thesis work. This project will be a good international experience, in regard to the reputation of the host laboratory, and a launching advisability for a future research career in the field of molecular solid state chemistry.
Links with industry / industrial relevance (22)

Funding Scheme

RGI - Research grants (individual fellowships)


South Parks Road
OX1 3QR Oxford
United Kingdom

Participants (1)

Not available