Two New Papers in IUCrData!

Despite the craziness of Summer 2020, it was probably the most productive time spent. We kept it simple, focused on what we knew we could do well, and got papers for Hannah and Ais! There is probably a life lesson in there that I’ll soon forget.

Check out these two cool structures! The second structure was chosen as the feature article on the cover of the September issue of IUCrData!

The solid state molecular structure of 10-Phenyl-10H-phenoxazine-4,6-diol tetrahydrofuran monosolvate with hydrogen-bonding indicated by dotted lines and connecting the atoms that are bonding with distances listed.

Whalen, A. C.; Hernandez Brito, C.; Choi, K. H.; Warner, E. J. T.; Thole, D. A.; Gau, M. R.; Carroll, P. J.; Anstey, M. R. “10-Phenyl-10H-phenoxazine-4,6-diol tetrahydrofuran monosolvate.” IUCrData 20205, x201276. link

The solid state molecular structure of 2,2'-Oxybis(1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[d][1,3,2]diazaborole) obtained from an X-ray crystal structure analysis.

Mallard, H. H.; Kennedy, N. D.; Rudman, N. A.; Greenwood, A. M.; Nicoleau, J.; Angle, C. E.; Torquato, N. A.; Gau, M. R.; Carroll, P. J.; Anstey, M. R. “2,2’-Oxybis[1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[d][1,3,2]diazaborole].” IUCrData20205, x201248. link

Time to go anisotropic on that structure…

Most surprising to me, but probably to you as well, is that this summer has been pretty productive. We’ve submitted two structures to the Cambridge Structural Database as CSD Communications, are working on two papers for IUCrData, and might finish a few more after our research time officially ends. But most importantly, all the structures in the Anstey Group Catalog are now done and ready for publishing!

Here’s a look at the structures we posted up on the CSD. Enjoy!

a molecular structure of a molecule viewed as a series of balls and sticks. The compound is a type of borane.
a molecular structure of a molecule viewed as a series of balls and sticks. The compound is a type of borane.

Hannah H. Mallard, Mitchell R. Anstey, Nicholas D. Kennedy, Nathan A. Rudman, Alexa M. Greenwood, Corey E. Angle, Jonathan Nicoleau, Nicole A. Torquato, Michael R. Gau, Patrick J. Carroll, CCDC 2015021: CSD Communication, 2020, DOI: 10.5517/ccdc.csd.cc25msp9 link

a molecular structure of a molecule viewed as a series of balls and sticks. The compound is a polymeric interlinked structure of phenoxazines and potassium cations.

Aislinn C. Whalen, Mitchell R. Anstey, Claudia Hernandez Brito, Kyoung Hun Choi, Ellen J. T. Warner, David Thole, Michael R. Gau, Patrick J. Carroll, CCDC 2018922: CSD Communication, 2020, DOI: 10.5517/ccdc.csd.cc25rvjb

a molecular structure of a molecule viewed as a series of balls and sticks. The compound has a 1,2-diaminobenzene structure.

Mitchell Anstey, CCDC 2018924: CSD Communication, 2020, DOI: 10.5517/ccdc.csd.cc25rvld

Out of the Fume Hood and Into the Computer

Undergrad in the Lab is a Twitter handle that you should get familiar with! They focus on making the experience of undergraduates in research as best as it can be.

When this whole COVID thing happened, they posted up asking what research mentors were planning as they went into the summer. I DMed with my plans, and we talked about all the conversations they’ve had with students reassuring them that the cancellations of research positions isn’t their fault.

I then jumped into writing my own little piece about what went into my decisions for this summer, and now you can see it on their site!

There’s smoke coming out of my computer!

a screenshot of the Olex2 work pane that shows the button for PLATON added in as well as "ShelXT" in the dropdown of the Solve list

I got a Mac back in 2002 to avoid just such a scenario. I had a PC for quite a while, but Shane Liesegang had turned me to the Mac-side of things. I loved the user-friendliness and the design, and iPods were just starting to come out.

While things have mostly changed, trying to do science on a Mac was never easy. Software was always built with Windows/Linus in mind. Fast forward to today, I’m often working with X-ray diffraction data, structure visualization software, and computations. Thankfully, most software is Mac-accessible, but sometimes I have to get my hands dirty. That means opening up a Terminal window and mucking around with things that I have no business mucking around with!

Or at least I used to. Shane and I are still close friends. He’s now a Jesuit but was a game designer in a previous life. His knowledge of Mac stuff is beyond parallel, so I asked him if he could help me with an installation that normally would happen in the Terminal on the command line.

He created two scripts for X-ray crystallography programs PLATON and SHELX to make them play nice with Olex2 (or to be run separately, if that’s your jam).

So if you’re a Mac person and you have need of Olex2 for solving your crystal structures, head to that link above and follow the instructions. In just a short while, you’ll be up and running with SHELX and PLATON without any confusing or intimidating Terminal work!

It’s time for me to get back in the lab

If you are living in this current time and not viewing this as some research project 100 years in the future, you probably expect getting back to work in the lab will be tricky. For me, this summer, it’s a little bit of yes and no.

I am closing in on the end of the pre-tenure phase of my career at Davidson. My tenure dossier will be due in the Fall of 2021, and I’ll want to wrap up as much work as possible in time for the evaluation. My plan for the next 15 months has been to reduce the number of student researchers to give myself time to focus on finishing what many previous students have started. During Fall 2019, I committed to two students with one winning a prestigious Davidson summer research grant. However, when everything ground to a halt in March, all our plans were thrown into the trash bin!

These two students were still very much interested in trying to make it work, and seeing that, I couldn’t deny them. But Davidson isn’t allowing on-campus research, so it’s going to be remote. We’ve agreed to try out X-ray crystallography and computational research as much as possible to give them skills while still keeping them connected to the projects we have in the group. That’s the tricky part.

The not-tricky part, I hope, is that I’m going to be working in my lab alone this summer. As I had planned, I want to finish up work that was started before, but now I’ll be focused on things that can be incorporated into the work that the remote students are doing. Here’s a picture of me on my first day back in lab (today!).

Person standing in a laboratory with safety goggles and a Disney-themed face mask for COVID-19 safety.

So wish us luck on this crazy summer. We’ll see where it takes us!

Present and Past of Davidson Chemistry Team Up!

Matt Whited is an inorganic chemistry professor at Carleton College, and he is also a Davidson College grad from 2004. I’ll be honest that we hadn’t crossed paths until I was looking through the ionicviper.org for ideas to incorporate into my Organometallics course last Spring. I happened upon his migratory insertion laboratory lesson, which is a three-experiment series covering the synthesis of several organometallic moly complexes.

In those materials and among his papers, I noticed he was still expanding the set of phosphines that would induce migratory insertion. Having just read some papers about the PTA ligand, I was curious about whether it might work similarly. We exchanged a few emails, and we were off to the races.

The students did a bunch of work, I mailed out some crystals over the following summer, and we received some very high quality data that is presented in the paper (written by Matt).

Check out the paper here.

Two chemical structures displayed in both a Lewis dot structure style as well as a three-dimensional representation based on X-ray crystallography data

New paper out!

I have a feeling this is going to be a big year for our group for publishing. Several projects have started coalescing into their final stories, and I will have time away from teaching next academic year to push them the last mile.

And the one that might break the dam is this new paper out from Christopher Bejger’s group at UNC Charlotte. Christopher and I have been bouncing ideas off of one another, scrounging for funding, and looking for a way to collaborate. This is his idea entirely, but I had a hand in the data manipulation as well as a few other small aspects. I’m thankful I was able to help!

His table of contents graphic game is top tier!

a molecular structure with water splashing around it indicating it is water-soluble, while also noting that the molecule is redox-active

Another semester for the record books

Most crystal structures in a single semester (4)!

Most Chemistry 115 students in my classes (58)!

Highest pizza-to-person ratio during the end-of-semester lunch (0.6)!

Most changes of gloves on the glovebox (2)!

Most 4th year reviews before tenure (1, hope I don’t have to repeat 4th year over again)!

Most discussions about Disney shows (impossible to know)!

Most presentations by the group (3 oral, 7 posters)!

It’s been a great semester, once again. I’m grateful for all the work the students put in over this time, both in the research group and in my classes. Group members traveled all over the country to talk about our work: San Diego, Albuquerque, and Asheville. And we still have more travel planned for next semester and next year. I’m excited for what is in store for the next semester and going into the summer. With any luck, we’ll have some great results, great grades, and a lot of fun along the way!

people taking a selfie enjoying pizza at a restaurant

NC Photochem 2019

I’m pretty spoiled by being so close to a bunch of really great schools in North Carolina. It’s not often that you can put on a conference on a small focused topic for just folks in your state and have it be a success. And yet, we have NC Photochem!

I received an invitation from Michael Walter at UNC Charlotte to give a talk about battery science (yes, I know it’s not photochemistry, but we all speak the same language!). And then I got the chance to meet (or meet up with) some great folks across the state like Alex Miller (Chapel Hill), Mike Hambourger (App State), Jillian Dempsey (Chapel Hill), and Jay Hanna (Winthrop).

Ellen and Nick joined me for the day in Boone. It was the first time I think they had seen me give a talk in front of an audience on our research. I nailed it! It just felt comfortable and easy, and I credit the atmosphere of the conference for that.

Can’t wait for next year!