David J. D. Wilson
@DavidJDWilson
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Computational and Theoretical Chemistry Research. Professor of Chemistry, La Trobe University. Views my own.
Melbourne, Australia.
Joined August 2020
It’s WATOC 2025 time. See a bunch of you in Oslo in a few days time.
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Beautiful crystal structures of the first characterized Be-N and Be-O triple bonds published in @J_A_C_S. Great work from @Jones_Research - awesome to collaborate on this one!.
The synthesis and characterization of two-coordinate beryllium complexes with unprecedented Be–N and Be–O triple bonds are reported in @J_A_C_S. CSD Entry WUYMIQ demonstrates the first s-block metal–oxygen multiple bond. 🔗 #FeaturedStructureFriday
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RT @J_A_C_S: Monomeric Two-coordinate Beryllium Imido and Boryloxide Complexes Featuring Be–N and Be–O Triple Bonds | Journal of the Americ….
pubs.acs.org
The 2p elements possess a unique propensity to participate in multiple bonding. Realization of multiple bonding involving the 2s elements, however, is challenging and remains exceedingly rare. In...
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🚨New paper out now in JACS! First isolated/characterized Be-O and Be-N triple bonds from a combined experimental and theoretical study. Fantastic collaboration with Cameron Jones @Jones_Research and Christoph Helling.
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🚨new paper online: Magnetizabilities of fluorinated molecules from DFT and Benchmark Coupled-Cluster Calculations with @terri_ft and Pete Taylor for Trygve Helgaker special issue in @JPhysChem
pubs.acs.org
The quantitative calculation of the magnetizability tensor of fluorine-containing molecules has been a longstanding challenge for quantum chemistry. We report a benchmark study on the effect of...
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Congratulations to my colleague @wenyi_li68 - fantastic recognition from @RACInational with a national award!.
Dr. Wenyi Li wins RACI Rennie Medal 2024! Pioneering antimicrobial peptide research at La Trobe Uni to combat superbugs. #RACIAwards2024
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🚨Paper Now Online: Prediction of Covalent Metal‐Metal Bonding in Cp−M−M’‐Nacnac Complexes of Group 2 and 12 Metals (Be, Mg, Ca, Zn, Cd, Hg). @ChemEurJ Explore cool molecules simultaneously isolated by @harder_research
chemistry-europe.onlinelibrary.wiley.com
Cp−M−M′-Nacnac complexes (M=Be, Mg, Ca, Zn, Cd, Hg) are predicted to exhibit electron-sharing covalent metal-metal bonds with a [MM′]2+ core. QTAIM predicts non-nuclear attractors (NNAs) with...
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RT @HyperIodine: Direct C4 and C2 C–H Amination of Heteroarenes Using I(III) Reagents via a Cross Azine Coupling.
pubs.acs.org
Aminated nitrogen heterocycles are valuable motifs across numerous chemical industries, perhaps most notably in small molecule drug discovery. While numerous strategies for installing nitrogen atoms...
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🚨New paper! Direct C4 and C2 C–H Amination of Heteroarenes Using I(III) Reagents via a Cross Azine Coupling now online. Great collab with @DuttonChemistry @TempleWLab @billthechemist. Mechanistic calcs using awesome tools from @faccts_orca
pubs.acs.org
Aminated nitrogen heterocycles are valuable motifs across numerous chemical industries, perhaps most notably in small molecule drug discovery. While numerous strategies for installing nitrogen atoms...
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RT @gilliardgroup: Pentacyclic fused diborepinium ions with carbene- and carbone-mediated deep-blue to red emission - now formatted in @Che….
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🚨New paper! Another fantastic collaboration with @RJGilliard published in @ChemicalScience. Great work from @kkhollister19 and @AndrewMolino2. Fused boron cycles are super cool!.
Our manuscript on the synthesis, photophysics, and detailed computational analysis of pentacyclic diborepinium ions is published in @ChemicalScience (! @kkhollister19 @AndrewMolino2 report late-stage ligand-dependent emission tuning! #maingroup #boron
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Accepted paper now online in @ChemEurJ Prediction of new low-oxidation state Be compounds - was submitted as a prediction of first BeMg bond, but Harder & Buchner isolated the exact CpBeMgNacnac compound while our paper was under review!.
chemistry-europe.onlinelibrary.wiley.com
Cp−M−M′-Nacnac complexes (M=Be, Mg, Ca, Zn, Cd, Hg) are predicted to exhibit electron-sharing covalent metal-metal bonds with a [MM′]2+ core. QTAIM predicts non-nuclear attractors (NNAs) with...
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Two icons from the trip home to Melb. In a hurry so didn’t stop at the submarine :) @schmidtim
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🚨New paper in @J_A_C_S - another fantastic collab with @RJGilliard. Excellent theoretical work from @AndrewMolino2 and synth led by by @samiriisc on biradical boron-doped phenanthrene. #boron #maingroup
pubs.acs.org
Selective and site-specific boron-doping of polycyclic aromatic hydrocarbon frameworks often give rise to redox and/or photophysical properties that are not easily accessible with the analogous...
Our manuscript on boron-doped phenanthrenes is now online @J_A_C_S! @samiriisc reports dual (red, violet) emissive neutral bis(9-boraphenanthrene)s and bis(9-boraphenanthrene) biradical! Calcs by @DavidJDWilson group! @AndrewMolino2 #maingroup #boron
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🚨 Paper is now online in PCCP! First single-author paper and a lot of fun. Extreme NMR shielding in fluoro-nitrogen cations. Massive calculations for fascinating molecules!
pubs.rsc.org
The structure and NMR shielding of a set of N–F containing cations is reported to near-quantitative accuracy from extensive ab initio calculations. Currently, the shortest experimentally confirmed...
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Great to catch up today with former group member Shebual who is about to start a PhD with @lgoer_compchem
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Our paper is on the most read list for the month in @Orgmet_ACS - thanks! Heteronuclear and Homonuclear Bimetallic Metallocenes of Alkaline Earths and Zinc. Super cool molecules!
pubs.acs.org
Hetero- and homonuclear dimetallocenes of group 2 (alkaline earth) and zinc metals, CpMM′Cp (M = Be, Mg, Ca, Sr, Ba, Zn), have been systematically investigated using quantum chemical calculations...
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Always good news when a paper is accepted. After 130 papers this is finally my first single-author paper! Coming soon in PCCP are some extreme 19F and 15N chemical shifts - 100s of ppm outside the known ranges. 👀 A hint - the most extreme shifts are in the one molecule🤔
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