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
Congratulations to Bruno, who was awarded a PhD scholarship from FAPESP. Bruno did his undergrad scientific initiation in the group for 2 years and now will continue his studies in the area of theoretical and experimental studies of organofluorine compounds.
Congratulations Luís for your new paper in the International Journal of Quantum Chemistry. In this paper the source of helical geometry preferences of n-perchloroalkanes was elucidated by theoretical calculations on the basis of NBO and QTAIM. Unlike perfluoroalkanes it was observed that steric effects where the main contributors to the helical preferences in perchloroalkanes. In…
Congratulations Vinicius for our new paper in Physical Chemistry Chemical Physics. We revisited fluorine’s gauche effect by comparing its conformational behaviour with several analogue compounds. After checking for all possible effects that rule the gauche effect, our results indicate that hyperonjugative effects and not electrostatic of steric effects govern the gauche preference in 1,2-difluoroethane. Thus,…