Computational Ligand Descriptors for Catalyst Design

New paper, just out on ASAP:

Computational Ligand Descriptors for Catalyst Design

Source: Computational Ligand Descriptors for Catalyst Design


Students and visitors 2017-18

Somehow, this academic year has been getting away from me, but here’s a quick overview of my research group over the last few months, and, to be on the safe side, for the next few months as well:

I have supervised three final year undergraduate projects this academic year: Josie Endacott (BSc), who’s been mapping ligand effects on C-N coupling reactions, Elena Mogort-Valls (MSci), working on Baeyer-Villiger reactions and Elliot Cross (MSci), investigating catalysts capable of breaking C-O linkages in ethers. They are all currently writing up their project reports. We have also hosted Maximilian Menche for four weeks earlier this year. He is an undergraduate student in Germany and studied some first-row transition metal catalysts.

There are two PhD students that are shared with other groups: Pongsathon (Nan) Boonrod, who is a BCFN student and jointly supervised with Charl Faul. He is working on the design of nitrogen-rich functional materials, splitting his time between synthesis and computation. I also make a small contribution to Callum Woof’s PhD research. He is a member of the Catalysis CDT, based at the University of Bath with Ruth Webster, and his project focusses on the synthesis and characterisation of iron catalysts. The other parts of the supervisory team are my Bristol colleague Craig Butts, as well as Emma Richards in Cardiff.

Here at Bristol, we are very fortunate to be involved in a range of Centres for Doctoral Training (CDTs), and most of them involve at least one research project as part of the training offered in year 1; students then progress to PhD research in later years. Because of this, I’m currently hosting Rebekah Taylor (Catalysis CDT), who is wrestling with copper catalysis, and Harry Morgan (TMCS), working on iron catalysts. Later in April, after Rebekah and Harry have finished their projects, Derek Durand will join us for his Catalysts CDT research broadening sabbatical.

 

 

 


Accessing Alkyl- and Alkenylcyclopentanes from Cr-Catalyzed Ethylene Oligomerization Using 2-Phosphinophosphinine Ligands

The other paper out earlier this month, this time from a collaboration with Stephen Mansell and his group at Heriot-Watt and colleagues at Sasol:

Organometallics, 2018, 37 (6), pp 1062–1073
DOI: 10.1021/acs.organomet.8b00063

Accessing Alkyl- and Alkenylcyclopentanes from Cr-Catalyzed Ethylene Oligomerization Using 2-Phosphinophosphinine Ligands

Source: Accessing Alkyl- and Alkenylcyclopentanes from Cr-Catalyzed Ethylene Oligomerization Using 2-Phosphinophosphinine Ligands


Biocatalytic Routes to Lactone Monomers for Polymer Production

New paper out (earlier this month), from a  collaboration with Adrian Mulholland and Reynier Suardiaz here at Bristol, as well as colleagues from Manchester, led by Nigel Scrutton and brought to fruition by Hanan Messiha:

Biochemistry, Article ASAP, DOI: 10.1021/acs.biochem.8b00169

Biocatalytic Routes to Lactone Monomers for Polymer Production

Source: Biocatalytic Routes to Lactone Monomers for Polymer Production


A Simple and Broadly Applicable C−N Bond Forming Dearomatization Protocol Enabled by Bifunctional Amino Reagents

New paper, drawing on Tom’s summer work: A C−N bond forming dearomatization protocol with broad scope is outlined. Specifically, bifunctional amino reagents are used for sequential nucleophilic and electrophilic C−N bond formations, with the…

Source: A Simple and Broadly Applicable C−N Bond Forming Dearomatization Protocol Enabled by Bifunctional Amino Reagents


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