It was just published a new paper in ACS Sustainable Chemistry and Engineering in collaboration with Pastre’s group. In this paper it was synthesised a new ionic liquid that may increase lignocellulosic biomass valorization, which is a renewable, low-cost feedstock. Experimental and computational chemistry were used to highlight the interaction of the ionic liquid with…
We have just published a new paper in Chem Comm in collaboration with The O’Hagan Lab In this paper we have explored the triaxial preference of 1,3,5-trifluorocyclohexanes both computationally and experimentally. Interestingly prototype 1,3,5-trifluorocyclohexane preferes all fluorine in gauche conformer in the gas phase and in nonpolar solvents due to electrostatic repulsions, but it interconverts…
Welcome to Davi, who is joining the group on 2022 as an undergrad student! Davi comes will initially work on stereoelectronic effects on organolfuorine compounds. We wish all the best in the beginning of your academic carrier and we are very glad to contribute and be part of it!
Congratulations Julia for your new paper in ChemPlusChem. In this paper, Computational Chemistry was used to study compounds found in the extract of Schinus terebinthifolius, a tree native to subtropical and tropical South America (aroeira). In special, luteolin was found as the main active compound inhibiting human tyrosinase. Read it at CPC: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cplu.202200109
We have just published a new collaborative paper in Chem. Comm. entitled “Janus faced fluorocyclohexanes for supramolecular assembly: synthesis and solid state structures of equatorial mono-, di- and tri alkylated cyclohexanes and with tri-axial C–F bonds to impart polarity”. This work was done in collaboration with the O’Hagan Lab from the University of St Andrews: https://davidohagangroup.wp.st-andrews.ac.uk/…
We have just published a new collaborative paper in the Organic Chemistry Frontiers entitled “A Visible Light-Mediated Three-Component Strategy Based on the Ring-Opening of Cyclic Ethers with Aryldiazoacetates and Nucleophiles”. This work was done in collaboration with the Jurberg group from the University of Campinas: https://igordiasjurberg.wixsite.com/websiteWe did a theoretical study of the reaction mechanism to understand…
Our work was published as a cover in the Journal of Chemical Theory and Computation. This work was done in collaboration with professor Stephan Sauer from the Copenhagen University and highlights Luis Felipe and Marinella’s theoretical calculations on 1JFC coupling constants. We would like to thanks a lot @lucasilvartes for this brilliant artwork:
We have just published a new paper in Chemistry A European Journal in collaboration with Thomas Wirth from Cardiff University: https://blogs.cardiff.ac.uk/wirth/thomas-wirth/ The paper uses experimental and theoretical approaches to understand the poor selectivities of chiral ligands associated with iodine(III) reagents. Check it at CEJ:https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202103623
We have just published a new paper in the Journal of Chemical Theory and Computation entitled “On the Unexpected Accuracy of the M06L Functional in the Calculation of 1JFC Spin–Spin Coupling Constants”. This work was done in collaboration with professor Stephan Sauer from the University of Copenhagen: https://sites.google.com/site/spasauer/ Check it at JCTC: https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00287
João Paulo has published a new paper in the Journal of Biomolecular Structure and Dynamics: This is his second paper in our group, involving homology modeling, molecular docking and dynamics, QSAR, among other theoretical methods. The paper suggests new fluorinated candidates to treat Alzheimer’s disease. Check it at: https://doi.org/10.1080/07391102.2021.1989039