“We never thought we’d have discovered these intermediates,” Tülay said. “We weren’t looking for an allylic alkylation reaction. We were asking, ‘What if the metal is here? What if it’s there?’ And that led us to see what other possibilities were out there in terms of the mechanisms.”The most important advantage of the process they unearthed is that it is 100 percent efficient and forms a complex without the addition of other substances. Research in this vein may one day allow chemists to synthesize materials – in particular natural compounds and other bioactive molecules with all-carbon-atom centers — that are currently difficult to create. It may even lead to entirely new types of chemical reactions that are not currently known or used.

Mechanistic studies using TACC resources give the Ateşins a competitive edge in their work, Tülay said. “It takes our research to a higher-level than just working on experimental research. It also impacts how we design our next set of experiments.”

Teaching Critical Thinking through Computation

While the Ateşins are proud of their research progress, they are equally fulfilled by their role as teachers.

“Understanding the mechanisms of chemical reactions is very difficult, but it’s important for our students to learn in order for them to be critical thinkers and not just doers,” Tülay said.

Students, including high school students participating in summer programs, have the opportunity to interpret the Ateşins’ computational studies and learn how advanced computing can be applied to chemistry.

“They’re getting the opportunity to expand their critical thinking skills with state-of-the-art computational resources,” she said. “It challenges them and the way that they think changes. I enjoy seeing their growth.”

Source: Aaron Dubrow, TACC