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2020 Project Proposal

C-X Bond activation through the Oxidative Addition of Methyl Iodide to Gold(I) Trinuclear Complexes

Brooke Michelle Otten (Chemistry)

There have been previous studies on the oxidative addition of halogens to gold(I) trinuclear complexes that have shown that the oxidative addition is (1) stepwise and (2) results in a change in the oxidation state of gold from I to III. Due to the ability of the halogen substrates to be polarized, the mechanism by which this oxidative addition takes place is well understood. This project will focus on the mechanistic study of the oxidative addition of methyl iodide to gold(I) trinuclear complexes through the activation of the carbon-iodide bond. There has been experimental data to show that these reactions occur since the 1970s, but there has been no computational investigation of the mechanism of these reactions. This study aims to launch an investigation into the nature of these oxidative addition reactions and determine the mechanism under which they proceed. This will be done through the use of chemical modeling to determine the structures of the transition state as well as the oxidation number of the metal centers involved. Understanding how these reactions take place and how the properties of the gold complexes affect the reactions will lead to a greater understanding of the electronic properties of these systems.

Completion of Chem 125 and an interest in inorganic and physical chemistry. The ability to use excel effectively and general knowledge of statistics.

How should students express interest in this project?
In order to be considered for this project please send an email of interest. In the subject line please include your name and that it is in regards to URSI (i.e. – Brooke Otten – URSI). In the email please state your name, your year, your major (if declared) and what draws you to this project. Students should have an interest in material science and inorganic chemistry, as well as computational chemistry. An interest in statistical analysis and the ability to program in excel are desirable. The project will focus on computational modeling so a general knowledge of UNIX is preferred but not mandatory. Students should have completed Chem 125 or Chem 108/109 and have a general knowledge of statistics.

This is a 10 week project running from May 27-July 31