LETOC

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…

We are excited to announce the publication of our latest research in the Journal of Organic Chemistry (JOC), where we delve into the conformational equilibria of selectively halogenated cyclohexanes using a combination of experimental and computational methods. In our study, we employed Variable Temperature Nuclear Magnetic Resonance (VT-NMR) experiments to investigate 1,1,4-trifluorocyclohexane 7 and conducted…

In our latest publication in Chemical Communications, we present a breakthrough in understanding spin-spin coupling constants (SSCC) in organofluorine compounds. Our study emphasizes the need for a nuanced approach to interpreting SSCC, shedding light on how substituent effects can significantly alter SSCC transmission mechanisms. This discovery challenges conventional wisdom and urges a reevaluation of current…

We’re excited to share our latest research, a collaboration with Thomas Lectka, recently published in the Journal of Fluorine Chemistry. This study delves into the intriguing properties of a distinctive molecule that showcases a remarkable interaction between a CF2H group and a C-F group. While CF2H groups are recognized in medicinal chemistry as weak hydrogen…

We are delighted to announce the recent publication of our collaborative research titled “Stereoselectivity and reactivity of the sodium borohydride reduction of 2-X-cyclohexanones” Our research group delved into the stereoselectivity and reactivity of the sodium borohydride reduction of 2-X-cyclohexanones (X=H, Cl, Br). Combining competitive experiments with density functional theory calculations, we uncovered that the hydride…

We’re excited to share our latest research spotlight on the (β,β′,β″-trifluoro)-tert-butyl (TFTB) group, a molecule that has historically been overlooked in chemical literature. We owe a significant part of this research endeavor to our collaboration with the renowned David O’Hagan Lab. Working alongside such an esteemed team allowed for an amalgamation of expertise and innovative…

We were recently graced by the visit of Professor Igor Alabugin, one of the most important world experts in Physical Organic Chemistry. It was a week that marked a blend of intellectual stimulation and cultural exchange. The journey began in UFRJ, Rio de Janeiro, where the corridors echoed with the deep insights and enlightening lectures…

We had the pleasure of attending the 23rd International Symposium on Fluorine Chemistry (23rd ISFC) in the historic Québec City in Canadá! This gathering was nothing short of magnificent. After a delay due to the global pandemic, the joint conference finally took place between July 23 and 28. The 23rd ISFC showcased a plethora of…

Bruno has just published a new paper in JPCA: https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c08090 In this paper Bruno shows the contributions of both hyperconjugative and inductive effects for the pseudo-anomeric effect by investigating methoxycyclohexane derivative ring interconversion energies. It is an extension of his previous works showing non-conventional hydrogen bonds as the source of the axial preference in these…