New Paper – LKB-PPscreen

Schematic showing the variables for bidentate ligands in organometallic catalysis.

As hot-off-the-press as online publishing ever gets, our latest paper has just become available online as a Dalton Transactions Advance Article:

Screening substituent and backbone effects on the properties of bidentate P,P-donor ligands (LKB-PPscreen).
In it, we present a computational exploration of the effect of systematic variation of backbones and substituents on the properties of bidentate, cis-chelating P,P donor ligands as captured by calculated parameters. The parameters used are the same as reported for our ligand knowledge base for bidentate P,P donor ligands, LKB-PP (Organometallics 2008, 27, 1372–1383; Organometallics 2012 31, 5302–5306), but calculation protocols have been streamlined, suitable for an extensive evaluation of ligand structures. Analysis of the resulting LKB-PPscreen database with principal component analysis (PCA) captures the effects of changing backbones and substituents on ligand properties and illustrates how these are complementary variables for these ligands. While backbone variation is routinely employed in ligand synthesis to modify catalyst properties, only a limited subset of substituents is commonly accessed and here we highlight substituents which are likely to generate new ligand properties, of interest for the design and improved sampling of bidentate ligands in homogeneous organometallic catalysis.
AKA the work of one hot summer where we decided to run as many calculations as we could get away with!

October Changes

My EPSRC-funded Advanced Research Fellowship ended at the end of September 2012 and while there are still papers to write up and a final report to complete, things are moving on.

I’m now working on a joint project with CatScI Ltd. to develop an industrial application of computational prediction in homogeneous catalysis. We will develop an improved ligand screening protocol for homogeneous catalysis, integrating fully the computational evaluation of catalyst properties with the company’s high-throughput automated catalyst screening and analysis facilities. In this project we will apply CatScI’s expertise in the development and optimisation of transition-metal catalysed reactions, using both calculated catalyst property descriptors and optimally designed catalyst screening data, to develop novel catalysts in a unique, industry-led project. Focusing on the need to ensure ‘manufacturability’ in the chemical industries, this two-year project aims to deliver efficient, stable and selective catalysts that perform at the right price. It is supported by a Research, Development and Innovation grant from the Welsh Government.

I’m also taking on additional teaching duties, delivering the Physical and Theoretical Chemistry part of the Chemistry 1E course, which aims to teach Chemistry, up to an approximate equivalent of A-level, to students with little or no background in Chemistry or even in Science. My lectures will cover Thermodynamics, Kinetics and Acid Base Equilibria. I’m also supervising and marking in the Level 2 teaching lab and I still have an experiment in the Level 3 teaching lab, which I continue to mark.

Fitting all of this into part-time working (0.4 FTE + teaching) is proving a bit challenging, especially given my plans for new collaborations, grant and paper writing and science communication projects, but it’s early days yet. If you are trying to get hold of me, the best way is still email, as I tend to check that at least once every weekday, with an out-of-office reply on if I expect to be unable to do so for a while.

 


Blogging – or the power of we, not me | Higher Education Network | Guardian Professional

Blogging – or the power of we, not me | Higher Education Network | Guardian Professional.


Summer Graduation 2012

Helen Skinner, Natalie Fey and Alex Koumi after the Summer 2012 graduation ceremony. (Image courtesy of Helen’s father.)

I don’t often manage this because of conferences and other commitments, but this year I was actually in Bristol for the summer graduation week and so attended the graduation of two of my project students, Helen Skinner and Alex Koumi. In the 2011/2012 academic year, Helen worked on a computational mechanistic study of the catalytic cycle for rhodium(I) catalysed hydroformylation as her BSc project and Alex worked on calculating ligand parameters for bidentate ligands with mixed donors (P, N, S, O), similarly for his BSc.

If you’ve never been to a graduation ceremony, members of the academic staff are required to join the procession and sit on stage, wearing the robes of the university which awarded their highest degree. It is supposed to be a proud and solemn occasion, but this generally provides considerable entertainment to staff beforehand in the robing room, and also, I’m sure, to the graduands and proud parents sitting in the audience. It would be good to have a spotters guide sometimes, or maybe some kind of competition where you have to find and identify staff from at least 10 different institutions. To give you an idea, my PhD is from Keele University and while the robe colours are quite reasonable (mostly black with yellow and red accents, and no, similarities to a certain national flag are accidental), the PhD robe basically has wings, with an extra couple of feet of material, sown into pointy talon shape, extending beyond where your hands exit the sleeve (sorry, digital cameras weren’t all that common when I graduated and mobile phones still looked like bricks and only worked as phones, so I don’t have a picture to hand to illustrate the full glory). But it is a little weird. I mean, wings?! I’m sure there was a brilliant metaphor when somebody designed this, but really, wings? When I wore it for the first time at my own graduation, I actually thought all PhD robes were like that, and I have met 1 or 2 colleagues in robes with much shorter wings, although I forget which university those were from, but this is not the norm. Still, at least the colours are wearable.

This year, Chemistry graduates were rather unfortunate, because it was raining an awful lot on the day, so photos had to be taken indoors. As you might guess from the strained smiles above, we were being jostled and distracted while Helen’s father tried to get us all in shot. The second photo, after my winged robe came off, shows much happier faces. And it’s nice to see two more students heading off to new adventures after they’ve worked their socks off for me. Cheerio!

Alex Koumi, Helen Skinner and Natalie Fey after the Summer 2012 graduation (Image courtesy of Helen’s father)

 


A rather extreme case of conference fatigue, I suspect, but some of it made me smile so I wanted to share it.

zinemin's random thoughts

Having PhD students depend on you, some clinging to you, listening, fearing you. Other students evading you, hating you, unsuccessfully trying to trick you. Everybody in a secret circle of admiration around you, obsessing over you. You don’t even notice it anymore.

Having postdocs doubting you. Looking at you from the side. Wanting your job. You smile faintly at them, knowing that you will survive them.

Flying to conferences all over the world selling the work of your group. Young confused faces on your powerpoint slides. You always say the same thing. You get excited about the same thing. People typing on their laptops while you are speaking.

You get questions by young postdocs doubting your work, trying to impress some other professors. Sharp rise in blood pressure. In the coffee break, ambitious grad students coming up to you, trying to talk to you, trying to impress you. They are…

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