This poster displays the five ligands we examined in our experiment ranked in order of how well they stabilized an (SNO)- ligand, and a summary of our main findings.

Class: CHEM 0500 – Inorganic Chemistry Lab

Instructor(s): Dr. Eric Victor

Student(s): Rebecca Kim ’23, Emma Hansen, Fasika Petros, Oren Lederberg, Shawn Avidan (Chemistry ’22)

Description:

Our objective was to find a ligand that best stabilized an (SNO)- ligand coordinated to an iron center upon computational modeling. Computational optimizations included those for geometry, vibrational spectroscopy, UV-Visible spectroscopy, and molecular orbitals.

Using Fe-O bond length as a proxy to track stability, we discovered that a ligand with a 1) high degree of aromaticity and 2) pi-accepting character was best for stabilizing (SNO)-.

“CURE has increased my confidence about participating in research at Brown.”

-Student

I hadn’t really heard about CURE until taking this class. I appreciate the way CURE challenged me and I think CURE has increased my confidence about participating in research at Brown. It was a different experience from the typical lab portions of the class. I think there are advantages and disadvantages, it was unique and interesting and taught team building.

Class: CHEM 0500 – Inorganic Chemistry Lab

Instructor(s): Dr. Eric Victor

Student(s): Ahjeetha Shankar (Neuroscience and Hispanic Literatures & Culture, ‘22) Shakson Isaac, Harrison Judd, Jonah Boardman

Description:

Our project worked to address the question of how the transition metal and the ligand environment influence the reactivity with SNOˉ. We used computational modeling to understand the electronic structure of various metal complexes and then explore their binding to SNOˉ. We examined the SOMOS, trends, and IR and UV-vis spectra that resulted from each of the ligands that were investigated.

“The CURE course has definitely strengthened our abilities as researchers, making us excited to continue conducting research in the future.”

-Student

Having CHEM 0500 be a CURE course has allowed us to engage in authentic chemistry research and learn more about various computational techniques. Despite the pandemic, we have enjoyed virtually collaborating with each other and sharing our findings in order to discover some really interesting trends and conclusions. Moreover, we have been able to hone our skills in communicating scientific research through presenting our work at weekly virtual lab meetings, writing lab reports, and creating research posters. The CURE course has definitely strengthened our abilities as researchers, making us excited to continue conducting research in the future.

Class: CHEM 0500 – Inorganic Chemistry Lab

Instructor(s): Dr. Eric Victor

Student(s): Logan Chin (Biochemistry and Molecular Biology, ’23), Matthew Shinkar, Noah Feng, Casey Chan

“This CURE has been special because of the unique accessibility, as this lab was done completely remotely, using computers and math in order to simulate chemistry.”

-Logan Chin

Description:

Our project investigated how we could enhance the binding of a ligand, SNO-, through its sulfur to an iron ion through other ligands bound to the ion. We used Brown’s supercomputer cluster, OSCAR, to do computational chemistry to see how various ligands affected the SNO- binding, and then we took all the best parts of each ligand that we “made” and combined them into one.

This CURE has been special because of the unique accessibility, as when one thinks about a chemistry lab, it’s usually wet lab chemistry where the contents of various beakers are mixed together- however, this lab was done completely remotely, using computers and math in order to simulate chemistry.

Class: CHEM 0500 – Inorganic Chemistry Lab

Instructor(s): Dr. Eric Victor

Student(s): Masha Glik (Biochemistry and Molecular Biology ‘21.5), Dominic Covelli, Janavi Sethurathnam, Jolie Ren, Amit Chakrabarti

“Research at Brown is a very accessible and exciting opportunity that students should definitely participate in.”

-Masha Glik

Description:

In order to advance our understanding of the transport of H2S and NO gasotransmitters, novel benzothiazole iron(II) complexes conjugated to SNO- were developed utilizing computational methods. The structural, electronic, and spectral characteristics of these molecules were analyzed. We found that complexes differ by the benzothiazole ligand which affects the bond strength, bond angle, and energetic properties of the SNO- ligand.

We had heard about CURE from Prof. Eric Victor, who has been very supportive, provided a lot of guidance at every stage, making our research experience very fun. Research at Brown is a very accessible and exciting opportunity that students should definitely participate in.