New Paper: Heavily Substituted Atropisomeric Diarylamines by Unactivated Smiles Rearrangement of N‐Aryl Anthranilamides

What UG summer student Harvey Dale did last summer (2016)… worked out a likely mechanism to explain experimental observations:

Diarylamines find use as metal ligands and as structural components of drug molecules, and are commonly made by metal‐catalyzed C−N coupling. However, the limited tolerance to steric hindrance of these…

Source: Heavily Substituted Atropisomeric Diarylamines by Unactivated Smiles Rearrangement of N‐Aryl Anthranilamides


New paper – Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1

Tom Young’s summer project, funded by an RSC undergraduate bursary, enabled us to become involved in a project led by colleagues in biochemistry and together with Adrian Mulholland’s group in the Centre for Computational Chemistry. This work has just been published in Scientific Reports (Scientific Reports 7, Article number: 39392 (2017), doi:10.1038/srep39392) and there is a press release to go with it on the Bristol news page.

Full citation:

Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1, Philip Hinchliffe, Qiu E. Yang, Edward Portal, Tom Young, Hui Li, Catherine L. Tooke, Maria J. Carvalho, Neil G. Paterson, Jürgen Brem, Pannika R. Niumsup, Uttapoln Tansawai, Lei Lei, Mei Li, Zhangqi Shen, Yang Wang, Christopher J. Schofield, Adrian J Mulholland, Jianzhong Shen, Natalie Fey, Timothy R. Walsh & James Spencer, Scientific Reports 2017, 7,  Article number: 39392, doi:10.1038/srep39392


New paper just out!

x-rayAnother paper from my collaboration with Dr Jason Lynam at the University of York, testing our computational predictions about gold vinylidenes and then finding a whole lot of exciting chemistry:

“Dispersion, solvent and metal effects in the binding of gold cations to alkynyl ligands: implications for Au(I) catalysis”, out now as Advance Article on Chem. Commun., DOI: 10.1039/C5CC02629F.


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.


Paper PDF reprint now available

Article CoverTogether with my former Bristol colleague, Dr Jesús Jover, now at the University of Barcelona, I wrote a Focus Review on computational tools for (homogeneous) catalysis in late 2013, titled “The Computational Road to Better Catalysts”. The ASAP version of this was published in late March and it was assigned to the July issue of Chemistry – An Asian Journal.

I can confirm that I now have a reprint pdf of the final version of this review, please get in touch if you can’t get hold of it in other ways.


Trip to York and Leeds

Despite regular Skype calls, sometimes a collaboration needs a visit, and so I travelled up to York at the start of June to meet with Dr Jason Lynam and catch up about our project. With our initial publication out (see Organometallics, 2014, 33, 1751-1791), this was a great opportunity to catch up and make plans for future papers and new projects.

Before returning to Bristol, I then attended the Annual Meeting of the National Federation of Women’s Institutes. For the Picture It… Chemistry project we are developing a series of workshops for WI federations and they very kindly invited me along to the Annual Meeting to find out more about the organisation and meet some members of the Board. And yes, there was “Jerusalem“! At the moment, this is also on the WI’s Media Centre page, here.


New Paper Published on Organometallics ASAP

Our latest paper has just appeared on the ASAP page for the ACS journal Organometallics: “Computational Discovery of Stable Transition Metal Vinylidene Complexes”, DOI: 10.1021/om500114u, arising from my collaboration with Dr Jason Lynam at York. The Bristol part of the work was started by two summer students, Ben Rawe (now at UBC) and Tim King (now at Cambridge) and then continued by a final year undergraduate project student, Keshan Bolaky; the rest of the calculations were done by yours truly. In this work we have explored substituent, metal and ligand effects on the thermodynamic preference for the vinylidene tautomer with both experiment and computation. This has allowed us to formulate a “recipe” for the stabilisation of vinylidenes by transition metal complexes. If you don’t have institutional access, I’d be happy to share via ACS Articles on Request, please get in touch!

Table of Content Graphic, Reprinted with permission from {COMPLETE REFERENCE CITATION}. Copyright {YEAR} American Chemical Society.

Table of Content Graphic, Organometallics, Article ASAP, DOI: 10.1021/om500114u. Reprinted with permission from Organometallics. Copyright 2014 American Chemical Society.