Adrián Gómez Suárez

Safety Letter: Evaluation of the Popular Oxidant 2-Iodoxybenzoic Acid (IBX) 2-Iodoxybenzoic acid (IBX) is a versatile oxidant used in chemical synthesis. It has been employed as a reagent in more than 1400 publications since its initial use as an oxidant described in 1994. Wh...

Excellent safety letter in #OrgLettAsap today from the Garg Lab (UCLA) and #MerckChemistry on the hazards of IBX - please read
And thank you to Org Lett for publishing this informative article
#ChemSky

Magnetic Stirring May Cause Irreproducible Results in Chemical Reactions Magnetic stirrers, the most widely used and ubiquitous devices for performing chemical reactions in laboratory settings, may cause reproducibility problems. Reproducibility in a range of chemical proc...

Stirring: friend or foe?
Huang et al.: 329 reactions → stirring made little difference.
Cherepanova et al.: stirrers can cause irreproducibility by vial position.
Time to rethink the humble stir bar.
doi.org/10.1021/jacs... #ChemSky

I’m proud to share that my group has received a Starting Grant from @erc.europa.eu, which will enable us to explore new organophotomediated reactions, and deeply grateful to my group and the many colleagues who helped with the application.

Congrats to @fruepp.bsky.social, Vasily Grebennikov, Mykola Avramenko, Marc-Olivier Ebert "Kinetic, Spectroscopic, and Computational Investigation of Oxidative Aminative Alkene Cleavage Reveals an N-Iodonium-Iminoiodinane Pathway" now @chemrxiv.org - chemrxiv.org/engage/chemr...

Congrats to Ann-Sophie Paschke, @ybraegger.bsky.social, Bence Botlik, Erich Staudinger, @origreen.bsky.social! "Carbon-to-nitrogen atom swap enables direct access to benzimidazoles from drug-like indoles". www.nature.com/articles/s41.... @natchem.nature.com.

As asymmetric sulfur(VI) derivatives become more prevalent in the chemical sciences, especially in aza-derivatives, sulfoximines, sulfonimidamides, we have reviewed "The stereochemistry of substitution at S(VI)"
doi.org/10.1039/D5QO...
with Ollie Symes, @orgchemfront.rsc.org

Do Amino-Oxetanes Resemble Amides?
Check out our Matched Molecular Pairs study in
@chemrxiv.org comparing properties and structure.
Congrats @hikaruishikura.bsky.social and coworkers, in collaboration with Pfizer.
doi.org/10.26434/che...

Many Thanks for the wonderful highlight!!

Reimagining Advanced Chemistry Education: A Community-based Approach to Course Design for Modern Learners Chemistry education at the graduate level and beyond faces the formidable challenge of a boundless and constantly expanding frontier of knowledge on many fronts. While modern learners have an increasi...

Today after years of work and a tight collaboration between >40 chemists in academia and industry, we are thrilled to share the story of how our Advanced Organic Chemistry course and other courses were created in the Journal of Chemical Education!

Link: doi.org/10.1021/acs....

📢pls share
We are hiring! New opening for a W2 Professor in "experimental inorganic chemistry" @unibonn.bsky.social
Deadline Oct. 10 t.co/EqMLA0fCuC

Automated Determination of the Molecular Substructure from Nuclear Magnetic Resonance Spectra Using Neural Networks Nuclear magnetic resonance (NMR) spectroscopy is an indispensable tool for determining the structural characteristics of a molecule by analyzing its chemical shifts. A wealth of NMR spectra therefore exists and continues to amass on a daily basis, at an ever-increasing rate owing to the progressive automation of chemical analysis. This growth and automation have led to the data analysis step in NMR spectroscopy becoming the main bottleneck in the structural characterization of a new chemical compound. In particular, the data interpretation step is slow and prone to error as it requires manual examination by a suitably trained scientist. Machine learning (ML) methods could overcome this bottleneck, pending that they can automatically correlate the collection of peaks in an NMR spectrum with the substructure of its subject molecule. This study explores the art of the possible using three types of ML methods that are based on neural-network architectures: a multilayer perceptron (MLP) + long short-term memory (LSTM) neural network, a convolutional neural network (CNN), and an MLP + recurrent neural network (RNN). NMR spectrum–structure correlations were encoded into each type of neural network using two forms of molecular representation, one employing functional groups and the other using a novel neighbor-based method. These models were trained on 34,503 and 17,311 experimental 13C and 1H NMR spectra, respectively. The influence of incorporating metadata about experimental conditions (NMR field strength, temperature, and solvent) into the neural-network model was also investigated. The models incorporated coupling constants as a proxy for spectral intensities in the case of 13C NMR spectra. We found that the MLP + LSTM model achieved the highest accuracy (88%) when trained on 13C NMR spectra and incorporating experimental metadata (compared to 77% without incorporating it). While the CNN model performance was slightly lower (86% accuracy), it determined molecular substructures in one-third of the computational run time compared to the MLP + LSTM model. Thus, the CNN model emerged as the practically best model when considering performance, time, and cost.

Liu & Cole use neural networks on 50k+ ¹³C/¹H NMR spectra with metadata to predict molecular substructures. Their MLP+LSTM model hit 88% accuracy; CNNs reached 86% in one-third the time, enabling fast, automated NMR analysis for chemistry and drug discovery. pubs.acs.org/doi/full/10....

Sulfur fluoride exchange with carbon pronucleophiles Aryl alkyl sulfones are an important class of compounds in drug discovery; thus, new methods toward their synthesis are desirable. A general sulfur fluoride exchange (SuFEx) method to couple aryl sulf...

SuFEx welcomes new coupling partners - carbon pronucleophiles now in @chemicalscience.rsc.org . Congrats to Ball Lab students Joe Novicku and Matt Teeter and Pfizer colleagues Alistair, Tom, Neil, ans @chrisamende.bsky.social on the great work! #MyFirstChemSci

pubs.rsc.org/en/content/a...

Journal Impact Nonsense

No matter how hard you try, you simply cannot guess the journal withe the highest “impact factor” in organic chemistry last year. Really. Nor will you guess many of the other “winners”:

From carboxylic acids or their derivatives to amines and ethers: modern decarboxylative approaches for sustainable C–N and C–O bond formation Amines and ethers represent essential structural motifs in pharmaceuticals, natural products, organic materials, and catalytic systems. The development of novel, environmentally friendly, and cost-eff...

🔓Check out this #OpenAccess review by Yasushi Nishihara & co. from Okayama University in our latest issue looking at modern decarboxylative approaches for sustainable C–N and C–O bond formation #organicchemistry

Read the full article on our website🔽
pubs.rsc.org/en/content/a...

Synthesis of Cyclic Sulfilimines and Sulfoximines via Copper‐Mediated C(sp2)–H Sulfanylation of Benzylamines with a Catalytic Transient Directing Group Copper-mediated transient C─H sulfanylation of benzylamines with sulfenamides enables rapid access to thioethers, cyclic sulfilimines, and sulfoximines. Mechanistic investigations using 1H NMR and el....

Now published in ChemistryEurope: doi.org/10.1002/ceur...

Excited that our group was awarded an NWO XS grant to support our research into new #covalent #antibiotics for Gram-negative bacteria!

Thank you to Storm van der Voort for help with the proposal.
Congratulations also to all other recipients of the grant!
www.nwo.nl/en/news/48-g...
#ChemSky #ChemBio

Halogen Bonding in Solution: Under Pressure The first study of the high-pressure behavior of organic halogen bond donors in solution is presented: HP-NMR titrations were performed in various solvents, primarily with a neutral tridentate halogen...

A paper with a Queen song title? Check! (Even though that was an easy one).
We've investigated the high pressure behavior of halogen bonding and found some unexpected solvent @solvationsci.bsky.social dependence:
pubs.acs.org/doi/10.1021/...

Author profile in Helvetica

Today is the 1st of August, National day of Switzerland and I am happy to share my profile author in @helvchimacta.bsky.social , as a part of their Early Career Board. Have a read if you want to know a bit more about me 😊 doi.org/10.1002/hlca... and happy 1st of August 🇨🇭

#PhDposition #OrganicChemistry #ChemBio - deadline 03.08 - please RT ❤️ Application online stellenangebote.uni-marburg.de/jobposting/d...

A postdoctoral position, funded by @leverhulme.ac.uk for up to 36 months, is available to join my group @edinburghchem.bsky.social. The project focuses on biomimetic approaches to natural product synthesis.

Deadline: 28th August 2025.

elxw.fa.em3.oraclecloud.com/hcmUI/Candid...

JOB ALERT! 🚨 Are you interested in organic synthesis and catalysis? We have an open PhD position in our group at Philipps-Universität Marburg in Germany. 👩‍🔬👨‍🔬 Deadline: 10th August 2025. For more details and to submit an application, please refer to the official posting here: lnkd.in/e_f3Xerq
#chemsky

Bridging the pyridine-pyridazine synthesis gap by skeletal editing Pairs of heterocycles differing by a single constitutive ring atom can exhibit stark differences in the retrosynthetic disconnections available for their preparation. Such a synthesis gap is exemplifi...

It’s pyridazine day at @science.org as two groups make double-N hexagonal rings! @levinchem.bsky.social and @mikusp.bsky.social do it by orchestrating an N-for-C swap in pyridines

chemsky 🧪

www.science.org/doi/10.1126/...

Meanwhile Hongjian Lu’s group insert nitrogen into 5-membered pyrrolidines

chemsky 🧪

www.science.org/doi/10.1126/...

Statistik der Chemiestudiengänge in Deutschland: Mehr internationale Studierende Das Chemiestudium in Deutschland genießt international einen ausgezeichneten Ruf. Im Jahr 2024 stammten rund 30 Prozent der Promotionsstudierenden aus dem Ausland. Auch die Zahl der ausländischen Stud...

gdch.app/article/stat...

Predictable C–H Functionalization of Complex <italic toggle="yes">beta</italic>-Fused Azines: A Mechanistically Bound Site-Specific Oxidation Direct manipulation of C–H bonds enclosed in complex scaffolds persists today as an elusive disconnection when aiming for high and predictable site-selectivity. Its development toward the late-stage d...

Check out this new direct #CHfunctionalization method for fused azines at #ACScentralscience : broad, metal-free and proceeding with exclusive and predictable #regiocontrol! Executed in #parallelmode for its immediate application to #drugdiscovery! 💊

pubs.acs.org/doi/10.1021/...

🚫 Current self-driving labs (SDLs) cost >$100K, blocking access for most researchers.

💡 Enter RoboChem-Flex: A fully modular, AI-driven lab for under €5K.

Built to democratize automation in chemistry. Open, affordable, and powerful.

🔗 chemrxiv.org/engage/chemr...

Our paper on the synthesis of >50 iodine reagents, and the systematic analysis of their electrochemical properties, is just out in Synthesis @synthesis1969.bsky.social 🤩

⚠️Full disclosure: this is my very first paper without transition metals! 😜 read it here: www.thieme-connect.com/products/ejo...

New @chemrxiv.bsky.social preprint!

RoboChem-Flex is a powerful, low-cost (<5k EUR), modular self-driving lab for chemical synthesis

We showcase 6 studies (photochemistry, biocatalysis, cross coupling, ee ...), all optimized with different configurations & ML

🔗 chemrxiv.org/engage/chemr...

Harnessing carbene polarity: Unified catalytic access to donor, neutral, and acceptor carbenes Metal carbenes are highly useful intermediates in organic synthesis. However, not all classes of carbene polarity are catalytically accessible, nor are there common precursors known to synthesize all ...

In @science.org this week, THE @nagiblab.bsky.social makes all the carbenes (no, seriously!) and classifies their electronic properties on a common basis

chemsky 🧪

www.science.org/doi/10.1126/...