Email: firstname.lastname@example.orgTelephone: 0207 882 6961Room Number: G. O. Jones Building, Room 217
1st Supervisor: Dr John Dennis
2nd Supervisor: Dr Alston Misquitta
Project Title: Synthesis, purification and molecular structure identification for 19 isomers of fullerene derivotives bisPCBM.
My research interest is the synthesis, purification and molecular structure identification for 19 isomers of bisPCBM (from the trivial name bis-phenyl-C62-butyric acid methyl ester; systematic name: dimethyl 4,4-dimethyl[61,62-diphenyl,3H,3H-dicyclopropa-(C60-Ih)[5,6]fullerene-61,62-diyl]dibutanoate, one of the most promising organic photovoltaic device acceptor materials.
The identification of 19 purified isomers will be attempted in two ways. The first way involves molecular spectroscopy coupled with molecular modelling. Spectroscopy techniques includes infra-red (IR) and Raman vibrational spectroscopy, 1H and 13C Nuclear Magnetic Resonance spectroscopy (NMR), ultraviolet and visible absorption spectroscopy (UV-vis), cyclic voltammetry (CV) and ultra violet photoelectron spectroscopy (UPES). These techniques have proved useful for fullerenes in the past. The simulation of 19 structural isomers modelling is primarily through density function theory. Structural assignments will be based on the results of quantum chemical simulations of the spectra, which will be referenced across all the techniques. The second way for molecular structure identification involves x-ray diffraction (XRD) methods. We shall first attempt to produce single crystals of each of the isomers, and if this proves problematic we shall revert to recording diffraction patterns of powders.
QMUL & China Scholarship Council (CSC) Joint PhD Scholarship
LIU T, ABRAHAMS I, DENNIS T(2018). Structural Identification of 19 Purified Isomers of the OPV Acceptor Material bisPCBM by 13C NMR and UV-Vis Absorption Spectroscopy and High Performance Liquid Chromatography. Journal of Physical Chemistry A vol. 122, (16) 4138-4152. 1021/acs.jpca.8b00713
Shi W, Hou X, Liu T et al.(2017). Purification and electronic characterisation of 18 isomers of the OPV acceptor material bis-PCBM. Chem Commun (Camb) vol. 53, (5) 975-978. 1039/c6cc07820f