“Conducted on a supercomputing cluster, my research involves running calculations for pathways to these valuable products.” – Haruhiko Kuramochi ’19

 

Haruhiko Kuramochi ’19
Palo Alto, Calif.
Chemistry

I first became interested in chemistry in high school when my chemistry teacher presented a series of demonstrations at Halloween. Now, as a chemistry major, I’m conducting research with the chair of Macalester’s Chemistry Department, Professor Keith Kuwata, and it’s almost the opposite—computational chemistry that’s very theoretical.

My project is centered on synthesizing trifluoromethyl ethers, which consist of an oxygen atom bridging a generic carbon group and three fluorine atoms that are bonded to a carbon atom. These types of molecules are widely used in agriculture and medicinal chemistry. According to an often-cited 2006 article, as many as 30−40% of agrochemicals and 20% of pharmaceuticals on the market are estimated to contain fluorine, the latter a percentage that is only increasing as the introduction of fluorine is optimized.

Conducted on a supercomputing cluster, my research involves running calculations for pathways to these valuable products. It provides a theoretical basis for our collaborative work with Professor Patrick H. Dussault at the University of Nebraska–Lincoln.

To run a calculation, I edit and draw a 3-D visualization of target molecules, choose a theoretical generalization that approximates the energies of molecules and interpret the calculated output, which is given as a re-optimized 3-D visualization, tables, graphs, and animations. Knowledge from my previous Macalester chemistry courses helps me to determine why a certain geometry is favored over another or what interactions might lead to such a geometry. This leads to a portrait of the energetics of a reaction, which fluctuates between many local maxima and minima on an energy diagram.

In some ways, the course of a reaction is like my own journey through research. Full of highs and lows, with many means to an end, but eventually I find a path that works for me.

 

Haruhiko’s research was funded by a Beltmann Summer Research Fellowship

September 20 2017

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