Molecule that Self-assembles into Flower-shaped Crystalline Patterns

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The National Science Foundation has awarded $1.2 million to three research groups at Indiana University to advance research on self-assembling molecules and computer-aided design software required to create the next generation of solar cells, circuits, sensors and other technology.

This interdisciplinary team in the IU Bloomington College of Arts and Sciences' Department of Chemistry is led by Amar Flood, Steven Tait and Peter Ortoleva in collaboration with Mu-Hyun Baik of the Korea Advanced Institute of Science and Technology, who previously served at IU.

Designing new materials at the molecular level is a key goal of the U.S. government's Materials Genome Initiative, a project launched in 2011 to reduce the cost, and speed the creation, of these materials. As recipients of funds from the NSF's Designing Materials to Revolutionize and Engineer our Future program, the IU scientists will contribute to this national initiative.

"There are more than 100 million known molecules, but in the vast majority of cases we cannot predict what sort of structure they will form when those molecules start packing together," said Amar Flood, James F. Jackson Professor of Chemistry and Luther Dana Waterman Professor in the IU Bloomington Department of Chemistry, who is the principal investigator on the grant. "We want to be able to predict, as well as design, those structures."

The results would represent a "transformative approach to the discovery of organic materials," he said, combining computer-aided design, chemical synthesis and molecular characterization methods.

And recently, Flood and colleagues have shown such an ambitious goal is achievable.

In a paper published Nov. 23 in Chemistry--A European Journal, the IU scientists describe an innovative "one-pot" method to synthesize a new macromolecule called a tricarbazolo triazolophane, or "tricarb."

A multifunctional, ring-shaped structure, tricarb molecules bear alignment markers so that they line up perfectly with each other upon contact to form highly organized, multilayered patterns. Tricarb molecules also have a central pocket to capture the negatively charged particles known as anions.

"Amar has developed a very elegant synthesis," said Steven Tait, an associate professor of chemistry who is a co-author on the paper and also a co-investigator on the NSF grant. "The result is molecules that recognize each other in a very specific way to order and stack in beautiful, flower-shaped crystalline patterns with potentially transformative properties."

The NSF-funded project will support creating molecular structures, like the tricarb molecule, that are specifically pre-programmed to self-assemble into three-dimensional structures that go beyond the comparatively simple, two-dimensional molecular arrangements.

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