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.


Picture It… Chemistry makes the Blogroll in Nature Chemistry

Preparations for another series of blog photos

Preparations for another series of blog photos

Excellent news this morning! Our brand new blog, launched by yours truly and Jenny Slaughter, over at http://chempics.wordpress.com, has been mentioned on the Nature Chemistry Blogroll for Everyday Chemistry.


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!