Calling familiar assumptions into question results in better materials design

May 23, 2012
Calling familiar assumptions into question results in better materials design
Unprecedented findings featured on the cover of Chemical Science reveal that three physical properties important to materials design and synthesis are not always related as previously thought.

( -- Carbon and fluorine are at the heart of a family of chemical compounds that can be used for nonstick coatings, blood substitutes, and seemingly everything in between.

Differences in the structures of these compounds, called organofluorines, dictate their suitability for different applications. But how can these structures be optimized to improve their performance? How can they be designed to perform new jobs?

In their search for answers, researchers called into question some commonly held chemistry . And by doing so, they dramatically improved chemists’ ability to design and synthesize new organofluorine-based materials. Previously, it was thought that simple linear equations related three electronic and electrochemical properties having to do with the energy required for electrons and molecules to assemble or break apart—properties very important for molecular electronics.

In an unprecedented find featured on the May cover of Chemical Science, the research team discovered that the three properties are not always correlated. This lack of correlation is unexpected and suggests possible explanations for observed differences in materials and device behaviors.

Their findings are based on a study of seven different organoflourine groups attached to buckyballs—a special arrangement of carbon atoms shaped like a soccer ball and whose unique holds promise for practical uses. The team investigated the electronic and electrochemical properties of these organofluorine-buckyballs using a combination of computational, electrochemical, and spectroscopic methods, including photoelectron spectroscopy at EMSL.

The new knowledge afforded by their study will help better choose the right organofluorine groups to design new with optimized morphological, electronic, optical, and/or magnetic properties.

Explore further: Computational actinide chemistry: Are we there yet?

More information: Kuvychko IV, et al. 2012. “Substituent effects in a series of 1,7-C60(RF)2 compounds (RF = CF3, C2F5, n-C3F7, i-C3F7, n-C4F9, s-C4F9, n-C8F17): electron affinities, reduction potentials and E(LUMO) values are not always correlated.” Chemical Science 3(5):1399-1407. DOI: 10.1039/c2sc01133f

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