[1F08-12] Polymer, oligomer(3)

[1F10] [Invited] Theoretical studies on XANES spectra and reaction mechanism of transition metal complex catalysts

○Naoki Nakatani¹ (1. Graduate School of Science, Tokyo Metropolitan University)

XANES is the fine structure observed in the pre-edge region of X-ray absorption spectra, which gives us a useful information about local geometry and electronic structure of a target atom in material. However, it is somewhat difficult to extract such information only from spectra because of the arbitrariness on its assignment. In this work, XANES spectra of transition metal complexes were simulated based on quantum chemistry calculations to reveal the reaction mechanism of polymerization catalysts in solution.

Keywords:quantum chemistry, XANES spectra, transition metal complex catalyst