Solution XANES and EXAFS analysis of active species of titanium, vanadium complex catalysts in ethylene polymerisation/dimerisation and syndiospecific styrene polymerisation

Mechanistic studies in homogeneous catalysis through the solution transition metal K Edge XANES (X-ray absorption near-edge structure) and EXAFS (Extended X-ray absorption fine structure) analysis for vanadium and titanium complex catalysts for ethylene polymerisation/dimerization, and syndiospecific styrene polymerisation, including interpretation of the XANES spectra, have been introduced. The core excitation spectra of the complexes based on the time-dependent density functional theory (TD-DFT) can be used to interpret the Ti and V K-edge features and to extract information on the electronic structure from the XANES spectra. Theoretical calculations and experimental XAS analysis should have great potential for analysing the active species. Mechanistic studies through the solution XANES and EXAFS analysis for V and Ti complex catalysed ethylene polymerisation/dimerization, and syndiospecific styrene polymerisation, including interpretation of the XANES spectra, have been introduced.