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.

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.

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.

Home is where the impact is: Why the geography of offices matters

I’m off to see my colleagues in-house now!

Reblogged from

Home is where the impact is: Why the geography of offices matters.

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!