Aromaticity and hydrogen bonding are both well-established chemical concepts, but for the past 200 years, they have been considered as largely separate ideas.
Judy Wu, a computational quantum chemist at the University of Houston, earned a National Science Foundation CAREER award for her proposal suggesting that connecting the two could change the way chemists view hydrogen bonds and potentially guide experimental efforts in the design of advanced materials with novel properties, including gels, plastics and electronics.
The NSF CAREER award is given to promising junior faculty to kick-start their careers. Wu's proposal will be funded at $585,012 over five years.
Hydrogen bonds are chemical interactions that can link hundreds to thousands of molecules together to create complex structures or perform sophisticated chemical functions. They are found in materials as diverse as spider silk, DNA and man-made polymers - a variety explained in part by the varying strength of the hydrogen bond in different molecular environments. Wu's research suggests that "aromaticity," a special stabilization common to many organic molecules, can be used to control the strength of hydrogen bonds.
"The practical impact is, if we know how to control hydrogen bonds more precisely, we can control materials more precisely," she said.
Wu's research group uses computers to build models of complex hydrogen-bonded systems and study them in depth. "Computations can reveal important details of real chemical systems - details that are not easily captured by experiment," she said. "Our job is to transform these chemical insights into simple predictive concepts that are useful to experimental chemists."
She relates her work to that of Spanish artist Picasso.
"Picasso is known for connecting distinct styles of art to pioneer new art movements. That is what we are doing - making surprising connections between distinct chemical concepts and demonstrating their probable impacts in chemistry."
The award also includes an educational component. Wu has proposed developing a "Numbers to Insights" workshop designed to help experimental and computational chemistry students learn how to work together more effectively. This could evolve into a web-based tool or e-book to reach a broader community of young chemists, she said.
"Computational chemists need to suggest experiments and provide chemical predictions to experimental chemists, not just supply numbers," she said. "Experimental chemists will benefit from knowing what computational chemists can provide."