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
Author: cormanich
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,…
We have just published a new paper in Chemical Science in collaboration with The O’Hagan Lab In this work we explored the conformations and molecular packing of alkyl all-cis 2,3,4,5,6-pentafluorocyclohexyl motifs, which are new fluorinated materials developed by David O’Hagan. Check it at:https://pubs.rsc.org/en/content/articlelanding/2021/sc/d1sc02130c#!divAbstract
We have just published a cover in PCCP featuring Vinicius and Lucas experimental and theoretical research on 2-(trifluoromethyl)thiophenol: https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp05887d/unauth#!divAbstract The NMR machine is represented as a robot: its mouth is a NMR signal, there are cables connecting it to the console and there is also a representation of the magnetic field around it, among other…
João Paulo has published a new paper in the Journal of Biomolecular Structure and Dynamics:https://www.tandfonline.com/doi/full/10.1080/07391102.2021.1911859This is his first paper, which he started as a undergrad student and finished now as a MS candidate in our group. The paper suggests a new candidate to treat malaria, a neglected disease that affect millions in poor coutries around…
Congratulations Bruno for your new paper in Physical Chemistry Chemical Physics about the influence of Non Classical Hydrogen bonds (NCHBs) in the fluorine pseudo-anomeric effect and also in the classical anomeric effect of oxa-heterocycles. This paper was done in collaboation with David O’Hagan and is already online. Please take a look at the interesting calculations he…
Congratulations to Vinicius and Lucas for their new paper in Physical Chemistry Chemical Physics. They found out interesting bifurcated CF…HS and CF…SH stabilizing interactions that influence geometry and spin-spin coupling contants in a model compound. Check it in PCCP: DOI: 10.1039/d0cp05887d
Congratulations to Marco Afonso for his publication in Physical Chemistry Chemical Physics and the exciting results he got from his research as an undergrad student. Check it in the PCCP asap: https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04688d#!divAbstract