LETOC

We are pleased to share our latest collaborative work with Professor Fernando Coelho’s group, now published in Organic & Biomolecular Chemistry: “An asymmetric and theoretical approach to the Morita–Baylis–Hillman reaction using vinyl-1,2,4-oxadiazoles as nucleophiles”† Thaynan A. B. Chagas, Bruno A. Piscelli, Hugo Santos, Sâmia R. Lima, Rodrigo A. Cormanich,* Fábio S. Fernandes,* and Fernando Coelho*https://doi.org/10.1039/d5ob00540j…

In our latest publication, we explore the synthesis and reactivity of six-membered hypervalent bromine(III) and chlorine(III) compounds, broadening the scope of halogen chemistry beyond iodine analogs. This study is the result of a collaboration with Professor Thomas Wirth’s lab, where we combined synthetic efforts with computational investigations to elucidate key mechanistic aspects. We introduce novel…

We are pleased to announce our new publication, in collaboration with Professor David O’Hagan’s group, showcasing a combined experimental and computational study. Our research focused on synthesizing a new class of “Janus” fluorocyclohexanes featuring 1,4-diether substituents. We first investigated nucleophilic aromatic substitutions (SNAr) of alkoxides on pentafluoroaryl ethers, using both bench work and theoretical calculations…

We are thrilled to announce the publication of our latest research paper in Chemical Communications, the result of a fruitful collaboration with Professor Igor Jurberg. The study presents a groundbreaking reaction sequence that combines visible light-mediated cyclopropanation with acid-promoted ring-opening, leading to the formal alkylation of silyl enol ethers with aryldiazoacetates. In this work, we…

In this work, we evaluate the performance of doubles-corrected random phase approximation (RPA) and higher random phase approximation (HRPA) methods in predicting NMR spin–spin coupling constants involving fluorine. By benchmarking these approaches against experimental data and comparing them to SOPPA, SOPPA(CCSD), and density functional theory (DFT), we demonstrate that while RPA(D) is hindered by (near)…

We’re excited to present our latest findings on the ring-opening reaction of fluorinated oxetanes by halides. This highly stereoselective reaction, directed by the presence of a fluorine atom, enabled the preparation of tetrasubstituted alkenes and pyrrolidines with all-carbon quaternary centers—valuable compounds in synthetic chemistry. On the computational side, transition state calculations illuminated the regioselectivity of…

The 19th Brazilian Meeting on Organic Synthesis (BMOS) in Bento Gonçalves, from September 23 to 27, 2024, brought together outstanding scientists from around the world to share their latest research in organic chemistry. David Macmillan, renowned for his work on organocatalysis, gave one of the most anticipated talks. The event also featured discussions on a…

We’re excited to announce our recent publication in Chemistry—A European Journal, where we’ve collaborated with David O’Hagan’s lab to explore and develop (g,g’,g’’’’-trifluoro)neopentyl (TFNP) aryl ethers. This study brings together synthetic and computational expertise to shed light on these novel compounds. The synthetic route, expertly developed by the O’Hagan lab, involves reacting neopentyltosylate with phenols…

Autobench version 1.0 is offically realeased and can be downloaded at a dedicated page in our research group webpage: https://cormanich.iqm.unicamp.br/?page_id=1392 Please fill the Registration form at this page to download the software and Users Manual. Autobench V1.0 is patented and was published in Journal of Chemical Information and Modeling: https://doi.org/10.1021/acs.jcim.4c00250 Autobench is an advanced software…