Dial-a-Molecule Network Meeting on Computational Prediction of Reaction Outcomes and Optimum Synthetic Routes

This workshop took place on 10th and 11th September at the Weetwood Hall Conference Centre & Hotel in Leeds, and you can find out more about it on the Dial-a-Molecule website. I was invited to give a presentation on the ligand knowledge base approach, and my contribution title was: “Computational Prediction of Reaction Outcomes and Optimum Synthetic Routes”. Since then, I’ve developed 2 new collaborations with other attendees of the meeting and we’ve successfully applied for some seed-funding from the network – more about this soon.


2013 Year Review

DSC_1445-copyAlmost spring already! So I have been rubbish with keeping the blog up-to-date, and now the easiest thing seems to be to write a quick review of 2013 and move on. Actually, it seemed that way in January, I just haven’t gotten around to actually doing this until now… No more procrastinating, here is my summary of 2013 highlights:

From January-March 2013, I was involved in a project with Prof. Chris Frost and his PhD student, Will Mahy, as well as Dr Paul Murray from CatScI Ltd., looking at copper-catalysed coupling reactions that showed some interesting experimental results. This collaboration was funded as one of a number of projects aimed at strengthening the links between researchers in catalysis based in Bath, Bristol and Cardiff, and contributed an additional 0.3 FTEs of my time. It still needs a bit more work when I can find the time, but we are hoping to publish some of the results in due course.

In February, I also hosted Dr Jason Lynam, from the University of York, who visited for a couple of days to make progress on our joint publication on transition metal-stabilised vinylidenes. The paper has now (as of early March 2014) been accepted for publication, details to follow soon.

In March, a meeting with Prof. Doug Stephan from the University of Toronto led to a low-level collaboration with Shawn Postle, on of Doug’s PhD student, aimed at establishing whether DFT-calculated parameters can be used in the context of frustrated Lewis pairs. Early results look promising…

April saw the annual Bristol Synthesis Meeting, as well as a visit from Dr Lee Higham from the University of Newcastle. Lee came to give a seminar (“Surprises in Primary Phosphine Chemistry and their Applications in Catalysis and Disease Imaging” and catch up with old friends (he was a postdoc in Prof. Paul Pringle‘s lab many moons ago), but also to discuss LKB parameters for some of his primary phosphine ligands and the introduction of E(SOMO) as a measure of ligand stability to our databases.

York Minster quite early one morning in June 2013

York Minster quite early one morning in June 2013

In May and June, my colleague Dr Jenny Slaughter and I got busy in the background to prepare posts and get the Picture It… Chemistry blog ready for launch.

June also saw my return visit to Jason Lynam in York (still working on the paper…), as well as a chance to catch up with Prof. Laurel Schafer from the University of British Columbia in Vancouver, interrupting her time in Oxford for a short visit to Bristol and give a seminar on “Catalytic Hydroaminoalkylation”. I first met Laurel at the GRC in Newport, RI in 2012, so this was a welcome opportunity to catch up about research and set the world to rights over dinner.

The start of July was taken up with the 20th EuCheMS Conference on Organometallic Chemistry (EuCOMC XX) in St. Andrews, a good opportunity to catch up with Dr Claire McMullin, find out about new developments in computational chemistry and organometallic catalysis, as well as plan a visit by Dr Mie Vilhelmsen to Bristol later in the year.

View of St. Andrews, taken from West Sands Beach

View of St. Andrews, taken from West Sands Beach

This was swiftly followed by the official launch of our Picture It… Chemistry blog on 10th July, attracting around 700 views on its first day and over 1,400 over the course of July. We also accompanied Jenny to Showoff Science, where she spiced up the evening with her talk about chillis.

Dr Jenny Slaughter at Science Showoff (image taken from Picture It... Chemistry Blog, http://chempics.wordpress.com/

Dr Jenny Slaughter at Science Showoff (image taken from Picture It… Chemistry Blog, http://chempics.wordpress.com/

August and September were relatively quiet and taken up with research, holiday and teaching preparation, as well as moving office. However, in late August the Picture It… Chemistry blog was mentioned on the Nature Chemistry Blogroll for Everyday Chemistry, leading to considerable spikes in visits to the blog at an otherwise quiet time of year.

October started with a visit from Dr Mie Vilhelmsen to the Centre for Computational Chemistry, where she gave a seminar on her work in the group of Prof. Stephen Hashmi in Heidelberg, “Cooperative Effects in Dual Gold Catalysis”, with the second slot taken up by yours truly, talking mostly about the project with Jason’s group, “(On the road to) Computational Optimisation of Organometallic Catalysts”. At the end of the month, I travelled to Texas to give a seminar at the Eastman Chemical Company in Longview, followed by 4 further research seminars at research active chemistry departments in the Dallas area (well, I was there already). The (somewhat knackering) 5 seminars in 5 days were as follows:

  • Monday, 28th October, Eastman Chemical Company, Longview, “Computational Tools for the Optimisation of Organometallic Catalysts”
  • Tuesday, 29th October, Texas Christian University, Fort Worth, “Applying Ligand Knowledge Bases to Pd-Catalysed Cross-Coupling”
  • Wednesday, 30th October, University of Texas in Dallas, “Discovery and Optimisation of Organometallic Catalysts: Maps and Mechanisms”
  • Thurday, 31st October, University of Texas in Arlington, “Computational Discovery of Stable Transition Metal Vinylidene Complexes”
  • Friday, 1st November, University of North Texas, Denton, “Computational Tools for the Optimisation of Organometallic Catalysis: P-Donor Ligands in Cross-Coupling and Hydroformylation”

The hospitality I experienced at all 5 sites was excellent and it was great to hear about so much diverse science, but also hear about research life on the other side of “the Pond”. while I’m extremely grateful to everybody who gave up their time to meet with me, I would especially like to thank my hosts, Damon Billodeaux (Eastman), Ben Janesko (TCU), Steve Nielsen and Ken Balkus (UTD), Peter Kroll and Rasika Dias (UTA) and Tom Cundari (UNT) for their hospitality.

The rest of the year was relatively quiet, so there were no more excuses but to knuckle down and write two invited reviews (both now accepted, more about this soon), as well as finish the paper with Jason and work on another paper about Claire’s work while she was a PhD student. Details to come once I have DOI numbers… Things were rounded off nicely when the Picture It… Chemistry blog got another mention from Nature Chemistry, this time showing us at No. 10 of the Top 10 Chemistry Blog Posts for a guest post on Aspirin, leading to a quadrupling of traffic on the blog. Not quite enough compensation for working most of the vacation on a book chapter with Jason and his colleague Dr John Slattery, but nearly…

I promise to try and do better with regular updates on the blog! Behind already, though…


From the archives – GRC on Organometallic Chemistry (July 2012)

View of the coast from Salve Regina University, Newport, Rhode Island

When Hurricane Sandy tore into the eastern seaboard of the US, I actually sought out the local news for Newport Rhode Island, as well as the university sites of several US colleagues to see whether they had been badly hit. I know that travel for conferences and meetings is considered, especially by members of my family, as one of the perks of the job (at which point incredulity is expressed if you mention that you haven’t been to visit all (any) of the highlights of not just the nearest city, but the entire country). And meanwhile, back in the real world, sometimes it just becomes a chore, especially if you haven’t been home for a while, or it’s hot and you end up sitting in lectures and meetings all day, deprived of both sleep and decent food.

View of the coast from Salve Regina University

But both points of view conveniently forget one thing – there is merit in travelling abroad for researchers as it’s often easier to connect with people in person, and that ranges from meeting somebody for the first time to discussing a long-term joint project, as well as from chatting over lunch with a distant colleague to completing a significant publication with your old boss. All of it is much easier (at least for me) if you are actually meeting the other party. So, despite being a fairly grumpy traveller, I tend to pack my suitcase several times every year and put my trust in conference organisers, airlines and hotels, to meet up with colleagues, friends and former students, and to catch up about work. And I usually come back not just with a backlog of work, but also with new ideas, new contacts and sometimes even with progress on papers that have been languishing on somebody’s desk until we had a chance to kick ideas around and get them done. A Skype call just can’t beat that.

I think this is the Columbia, winner of the 1958 America’s Cup

So in July this year, I went to the Gordon Research Conference on Organometallic Chemistry, which takes place every year in Newport, Rhode Island, on the campus of Salve Regina University. If you’ve never been, Gordon conferences have a slightly different format, with talks both in the morning and late afternoon/evening, but a few hours after lunch free for other activities. While it was nice to see the sun (and actually necessary to stave off jet-lag), I passed on football (sorry, soccer) and other sporty activities, and explored the local area on foot instead, as well as networking with colleagues in the breaks. I even managed to go “sight-sailing” – not as good as controlling the boat yourself, but at least an opportunity to get out on the water for a couple of hours. And the best bit – no guilt! No skiving required! And plenty to talk about, as you could always ask about afternoon activities as well as research interests. I even used some of the photos, as well as maps of both areas (Newport, UK and Newport, Rhode Island, USA) in my talk about “Prediction of Ligand Effects on Organometallic Catalysts”, which is all about maps (of ligand space) after all.

View of the bay at Newport, RI

Having made these personal connections with both site and people, I actually wanted to know whether anybody had been badly affected by Hurricane Sandy and whether the Salve Regina site, which is incredibly close to the sea as you can see in the photos, was still standing. So I’ll be dropping a line to some, and listen to the jungle drums about others. But, and this is my point, the important thing is there is now a personal connection, because I’ve been there. It is difficult, especially for students and early-career researchers, to meet colleagues on other continents and so make those broader connections. But it is worth doing because you can’t divide the world neatly into work and private life when work takes up most of your time and passion. Now I just have to remind myself of that next time planes or trains go wrong…

A schooner in the bay, Newport, RI


SWCC in Oxford

The University of Oxford Botanic Garden is right next to the river and here you can see a glimpse of one of the greenhouses as well as the traditional punts.

The South West Computational Chemists (SWCC) meeting is usually the first sign that the new academic year is on its way as it takes place in late September every year. The meeting brings together PhD students, researchers and academics who consider themselves as based in the South West and can spare the time to attend for an afternoon of presentations, usually given by students approaching the end of their studies, although that, like the South West thing, is interpreted very loosely.

One of the main borders in the garden.

Indeed, this year SWCC was held in Oxford and so most of Bristol’s Centre for Computational Chemistry (CCC) boarded trains last Friday (21st Sept.) morning to attend the meeting and support our three speakers in the lineup (Ewa, David C. and Chris). The train journey from Nailsea required 2 changes, so I decided to go quite early in case things went wrong, and to visit the University of Oxford Botanic Garden if they didn’t. I’ve visited the garden before, on an extremely cold day in January a few years ago, when I had a bit of time to kill after the Inorganic Reaction Mechanisms Group meeting, and while there was little going on in the borders outdoors, the greenhouses provided a welcome opportunity to warm up in the bitter cold. I was rather put to shame by Jeff and David T. who boarded the same train in Didcot and were planning to get some work done before the meeting, but it was useful to see the Chemistry in the Garden trail. And the nice thing about the site is that you get glimpses of Oxford sandstone in pictures of the borders which add background and interest to the plants, something other gardens would love to have.

Inside one of the greenhouses, which includes a pond for waterlilies.

As a former organiser of SWCC myself, let me congratulate and thank the local organising team of Dr Rob Paton and Prof. John McGrady for putting together a very enjoyable and well-attended meeting, which I know to be hard work. The meeting even drew in an attendee from the University of Warwick (ok, so until 3 weeks ago Scott worked at Bristol, but still…). As always, the talks were great, executed professionally and displaying the breadth of research in computational chemistry, and it was good to catch up with our colleagues in the poster sessions and breaks.

 


ICOMC XXV, Lisbon (Part 2)

View over Lisbon and the river

View down Lisbon’s “High Street” towards the river.

It’s a bit difficult to believe that only 3 weeks ago I was in Lisbon for the International Conference on Organometallic Chemistry (2nd-7th Sept.), where daytime temperatures routinely hit 35-40 degrees Celsius, especially now autumn has settled in and I’ve just acquired a considerable lecture load. While the heat (and I’m really not functioning well outside my normal range of operating temperatures (18-23 deg. C, with about a 2 deg. tolerance in case you are wondering)) and the busy schedule of talks prevented me from exploring much of the city, we did ok for finding restaurants in the evening – if you like your seafood, Lisbon is a good place to go and we enjoyed some very tasty dishes. Thank you again to one of the local delegates for a list of recommendations!

Front of the Jeronimo monastery in Belem.

Food aside, there was work to be done and I tried to wake up the audience before my talk on “Predicting Ligand Effects on Organometallic Catalytic Cycles” in the afternoon of a very hot Monday by encouraging them to choose between the Olympic runners Mo Farah and Usain Bolt by either displaying the “Mobot” or the “Lightning Bolt” recently immortalised on our TV screens. Needless to say that uptake was not universal, but a big thank you to the Canadian delegation in the front row (which was about the only thing I could see with a spotlight in my eyes) and the Bristol crowd for joining in. Some people talked to me afterwards to say that they didn’t do a “Mobot” but were interested in the chemistry I talked about, which I guess is the best outcome I could hope for.

Part of the fortification against pirates, this little fortress in the river formed part of a triangle of sites for guns. It was never attacked, but is regularly overrun by tourists.

The conference tour (Lisbon sightseeing) on the Wednesday took us down to Belem and the river, which brought a welcome breeze to counter that day’s heat, and, bus-getting-impounded-by-police for logbook checks aside (only for 90 minutes or so), it was a good way to at least see some of the highlights of the city. Similarly, the conference dinner took place in front of the Electricity Museum (a lot more fun than it might sound) right by the river bank, and while I might be looking a little hot and bothered on the photo, it was actually incredibly nice to spend the evening sat outside.

Not getting butterflies before my talk, but modelling an illuminated butterfly headband at the conference dinner. (The photo has been kindly supplied by Dr Mie Vilhelmsen)

 


Tracking Dr McMullin…

Dr Claire McMullin presenting her work at ICOMC in Lisbon (Sept. 2012)

Fey (and Orpen) group alumnus Claire has been busy since passing her PhD viva in July last year. In August 2011 she relocated to Texas for a postdoctoral position with Prof. Tom Cundari at the University of North Texas in Denton. Two UNT papers on which she is a co-author are already published and listed on the Web of Knowledge (one in Inorganic Chemistry and the other one in JACS) and I know that several others are on the way as well, including at least one in Polyhedron where she is first author.

As if that wasn’t enough, she also gave her first talk at an international conference at the recent ICOMC in Lisbon about a different project in Tom’s group, and she has just returned to the UK to take up a postdoctoral position in the group of Prof. Stuart Macgregor at Heriot-Watt up in Edinburgh.

Claire has also been back to Bristol a couple of times (despite the transatlantic flights), in February for her PhD graduation and more recently in August to nudge me into making progress with publishing a few more of the results from her thesis. So look out for more papers with C. L. McMullin as the co-author…

Congratulations Claire on a really busy and productive year!

Claire’s graduation (February 2012, Claire McMullin (left, in Bristol robes) and Natalie Fey (right, in Keele robes); note that it is a Bristol tradition for graduates not to wear hats for the graduation ceremony)


ICOMC XXV, Lisbon (Part 1) and a spell of monkey mind

Monument to Henry the Explorer, Lisbon, Portugal

I’m utilising my current spell of “monkey mind” to generate some posts.

For me, monkey mind manifests itself as an inability to focus on a single topic for any significant stretch of time, whizzing instead between lots of different activities to try and keep things from descending into more chaos. It tends to follow close on the heels of conferences and other trips, and is not helped at all by a backlog of emails, meetings, papers to read and write, an overflow of new ideas from the conference, nor indeed the looming end of Fellowship/new teaching term/different job.

So while I wait for this jumble to settle down again, here are some pictures of friends and collaborators I met up with at the 25th International Conference on Organometallic Chemistry in Lisbon.

Dr Jesús Jover, ICIQ, Tarragona

Dr Giovanni Occhipinti, University of Bergen

And here is one of my favourite photos from this trip, taken after the conference dinner in the Museum of Electricity, where an infrared camera projected images onto the wall. Jason had an insect bite on his arm which was covered in cooling gel. If you look closely on the zoomed in version of the infrared image, you can just see that this is in fact colder than the rest of his arm.

Dr Jason Lynam, University of York

Zoomed in on the insect bite.