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Musfeldt’s DMREF Team

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The Musfeldt lab provides a very unique opportunity for students with the DMREF team (Designing Materials to Revolutionize and Engineer our Future). Graduate student, Michael Yokosuk, says his “time spent with the DMREF team has been a very rewarding one. They have challenged me to think outside the box, pushing me out of my comfort zone of chemistry to learn new science in physics and materials science.  They have given me the opportunity to engineer and form my own projects to incorporate new science, helping, encouraging, and guiding me along the way.  The DMREF team, being some of the greatest scientists in their fields, have shown me what it takes to be a strong and successful scientist.” Yokosuk also successfully defended his dissertation this month and will be graduating with his PhD.

Vogiatzis Group Lands Second Cover of J. Phys. Chem. A

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The Vogiatzis Group published their research “Understanding the Nature of Weak Interactions between Functionalized Boranes and N2/O2, Promising Functional Groups for Gas Separations” in The Journal of Physical Chemistry A. This work also landed the second cover for the April 18, 2019 issue. 

This research explores the separation of nitrogen and oxygen gases, which is considered as a very challenging process, since both O2 and N2 are nonpolar molecules with similar kinetic diameters.

Electronic structure theory can provide a fundamental understanding of effects that can lead to selective binding of nitrogen or oxygen gas for the development of novel separation processes. Boranes can bind dinitrogen through a dative bond, where the boron acts as a σ acceptor and back-donates through π orbitals.

To better understand these interactions, the group has performed highly accurate CCSD(F12)(T) and CCSDT(Q) computations for the BH3–N2 and BH3–O2 complexes. The coupled-cluster binding energies were used as reference for benchmarking different density functionals, and larger functionalized boranes were examined at the M05/def2-TZVPPD level. Symmetry adapted perturbation theory (SAPT) calculations were performed for the elucidation of the nature of the interaction between nitrogen and substituted boranes and how direct or distal functionalizations affect the strength of the weak dative bonds. By use of these methods, several boranes were found to bind N2 over O2.

These molecular species are promising functional groups for incorporation into the next generation of advanced materials for efficient N2/O2 separations.

Dai Elected to the Class of 2019 MRS Fellows

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Sheng Dai has been elected to the class of 2019 MRS Fellows by the Materials Research Society (MRS). This Honor is bestowed upon MRS Members who are notable for their distinguished research accomplishments and outstanding contributions to the advancement of materials research worldwide.

MRS states: The vitality, diversity and opportunity of materials research are all epitomized in this group of new Fellows, whose remarkable accomplishments are highlighted by their brief citations. We are confident that the examples of excellence, enterprise and dedication displayed by this steadily growing community of MRS Fellows will serve to encourage and inspire all materials researchers, at all levels, and will also support and enhance the prestige and recognition of materials research in serving the broader community worldwide.

Dai specifically was recognized for his “significant and sustained contributions in pioneering and developing novel synthetic methods for functional carbon materials for energy applications.”

Dai Group Published in Nature Communications

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Dai group has recently published a paper entitled “Taming the stability of Pd active phases through a compartmentalizing strategy toward nanostructured catalyst supports” in Nature Communications.  This paper reported a new strategy in developing stable supports for high-temperature heterogeneous catalysis.   A highly stable catalyst for methane oxidation was successfully developed based on this strategy.  The general strategy can be used to synthesize other support architectures for other high-temperature catalysis processes.

As part of the Springer Nature SharedIt initiative, a stable, shortened URL is now available providing full-text access to the paper by using the following link:

https://rdcu.be/bvlzL

As an open access article, the readers will be able to download and print the PDF, and access the full-text HTML as usual. Springer Nature is working to assist all authors in disseminating their research to the wider community, and is now also providing authors publishing in subscription journals (with the ability to generate a unique shareable link).

Jenkins Published in Highly-Profiled Journal Angewandte Chemie

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David Jenkins and coworkers published a communication demonstrating the first five‑coordinate imide complexes on iron in Angewandte Chemie.

An imide is a nitrogen-metal multiple bond ligand that is associated with catalytic oxidation reactions where a nitrene (NR group) is transferred to an organic substrate.

Jenkins is interested in iron imides due to his studies on aziridination.  An aziridine is a three-membered ring with two carbon atoms and one nitrogen atom that are useful in pharmaceutical syntheses. These five‑coordinate iron imides are postulated to be key intermediates in catalytic aziridination so their isolation may lend insight into this catalytic reaction. Notably in this study, changing the carbon group bound to the nitrogen changed the spin state at the iron center. Thus, these metal complexes required careful structural characterization at the department’s new X-ray facility, spectroscopic measurements (at UT and Harvard University), and theoretical calculations by Kostas Vogiatzis. 

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Buehler Hall Wins Volunteers First Impression Contest

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While the campus has invested tremendously in new projects in recent years, most employees and students are working and learning in existing spaces.

As part of facilities services Volunteer First Impressions contest: faculty, staff, and students were encouraged to submit an idea for renovating public spaces on campus. Typical suggestions include new carpeting, painting, deep cleaning, adding plants or landscaping, and updating signage.

“This is a way to emphasize that all parts of the university are important and all programs are vital to its mission,” said Dave Irvin, associate vice chancellor of Facilities Services. “A lot of people look out at a landscape that hasn’t changed in some time.”

Facilities Services selected 10 entries to receive $10,000 in Facilities Services credit. Work on the projects will begin later in the spring.

“The winners can use the credit not only for labor, but in a wide variety of ways, including interior and exterior furnishings, materials, and landscaping,” Irvin said. “It will be exciting to see the great ideas of our students and employees become reality.”

Buehler Hall Courtyard was the fourth entry selected. The suggestion was submitted by Johnny Jones, The Department of Chemistry’s Technical Director. Johnny recommended the space because the area is “barren.” The courtyard is located just outside of room 300 Buehler, which is a large lecture hall, and it could be utilized as a waiting space for students. 

Vogiatzis Group Published in Chemical Reviews

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The Vogiatzis Group published their work “Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities” in Chemical Reviews.

Their work discusses the challenges and capabilities of modern electronic structure methods for studying the reaction mechanisms promoted by 3d transition metal molecular catalysts. Particular focus is placed on the ways of addressing the multiconfigurational problem in electronic structure calculations and the role of expert bias in the practical utilization of the available methods.

The development of density functionals designed to address transition metals is also discussed. Special emphasis is placed on the methods that account for solvation effects and the multicomponent nature of practical catalytic systems. This is followed by an overview of recent computational studies addressing the mechanistic complexity of catalytic processes by molecular catalysts based on 3d metals.

Conventionally, computational studies on catalytic mechanisms are heavily dependent on the chemical intuition and expert input of the researcher. Recent developments in advanced automated methods for reaction path analysis hold promise for eliminating such human-bias from computational catalysis studies.

Sharma Group Research Highlighted in Spectroscopy Newsletter

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Research in the Sharma lab was recently highlighted in an online Spectroscopy newsletter for using SERS and SESORS to detect neurotransmitters and probe subsurface layers through the skull. She describes the advantages of these techniques and how they are used in biological applications.

Sharma explains, “SERS is advantageous in that it provides very rapid sample analysis time versus other techniques including HPLC, mass spectrometry (MS), and fluorescence. SERS also involves little to no sample preparation, no necessary labeling, and results in a “molecular fingerprint” for each analyte even for analytes with very similar chemical structures, making identification more straightforward.”

The research goal is to “establish limits of detection for various neurotransmitters that are commonly known to be involved in specific neurological diseases and then to detect these neurotransmitters in the brain.”

 

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Dai Receives Two Prestigious Awards

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The Department of Chemistry would like to extend congratulations to Sheng Dai for recently receiving two prestigious awards for his work. He was recently named the recipient of the highly sought-after 2019 ACS Award in Separations Science & Technology AND The International Mesoporous Society’s 2018 IMMA Award. He was bestowed these honors for his significant and sustained contributions to our current knowledge of porous materials and ionic liquids for energy-related separation.

His research has significantly impacted both the synthesis and characterization of these unique materials for a number of separation processes and energy storage. He is an internationally recognized expert in the synthesis and characterization of porous materials and ionic liquids for separation chemistry and was included in the 2015 Thompson-Reuters list of the world’s most influential chemists. His work includes publishing more than 600 peer-review papers, 28 patents, and according to the h index of 94 based on Web of Science (as of Sept. 16, 2018), his papers have been cited more than 36,000 times.

 

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