Oxidation States in Gold Complexes: a Computational and Spectroscopic Study

Volker, Anouk (2021) Oxidation States in Gold Complexes: a Computational and Spectroscopic Study. Bachelor's Thesis, Physics.

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Abstract

A study of various gold complexes with formal oxidation states of +1 and +3 using XES and computational methods is presented. Three different DFT methods, B97-3c, B97-D3/def2-TZVP and B97-D3 ZORA/def2-TZVP, were found to give comparable geometries. Orbital localization using the Pipek-Mezey scheme was performed for all three methods. Significant differences were found when using the all-electron ZORA method with respect to the methods that use ECPs. For complexes with a higher oxidation state the localized bond orbitals showed a higher charge on the gold atom. Laboratory based XES measurements on the L5 and L3 transition were done for 5 of the complexes using the EasyXES100 spectrometer. No shift in position of the peaks was found at the level of resolution obtained in this experiment. The cancelling effect of covalency could explain why no shift was observed. Potential improvements on these experiments are discussed.

Item Type:	Thesis (Bachelor's Thesis)
Supervisor name:	Tromp, M. and Rudolf, P.
Degree programme:	Physics
Thesis type:	Bachelor's Thesis
Language:	English
Date Deposited:	30 Jul 2021 13:35
Last Modified:	30 Jul 2021 13:35
URI:	https://fse.studenttheses.ub.rug.nl/id/eprint/25504

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