First paper of the year is out! Take a look at our adventure to the configurational diversity of amidines in
@orgchemfront.rsc.org. Great collaboration with the group of Prof. Tolstoy.
pubs.rsc.org/en/content/a...
#NMR #HydrogenBond
¿Será el pirazol un cangrejito, con sus dos pinzas?
Pues un poco sí: un nitrógeno forma un #tetrelbond con el carbono; el otro interacciona con el oxígeno a través de un #hydrogenbond
pubs.aip.org/aip/jcp/arti...
#rotationalspectroscopy #NCI #MachineLearning
Our new publication in J. Chem. Phys. identifies the weak pyrazole:CO₂ complex using rotational spectroscopy and theoretical calculations, including #topology and #MachineLearning:
pubs.aip.org/aip/jcp/arti...
#weakinteractions #NCI #tetrelbond #hydrogenbond
@aip-publishing.bsky.social
A greenhouse gas molecule such as CO₂ is small and elusive... few CO₂ complexes with heterocycles are known experimentally!
pubs.aip.org/aip/jcp/arti...
#weakinteractions #NCI #tetrelbond #hydrogenbond
Abstract This study assessed the feasibility of using portable infrared and handheld Raman devices for the rapid screening of alcohol-based gel hand sanitizers to detect potential adulteration or misbranding. Alcohol potency was estimated by analyzing the concentration-dependent hydrogen bond-induced peak shifting characteristic of alcohol–water mixtures. Specifically, alcohol concentration in water (v/v%) was plotted as a function of the ratio of two characteristic peak positions affected by this shifting, yielding linear responses between 30%–100% for infrared spectroscopy and 40%–100% for Raman spectroscopy. Calibration equations derived from these curves were applied to estimate alcohol concentration, resulting in average errors (± standard deviations) of 1.6% (1.2%) for infrared spectroscopy and 2.4% (1.7%) for Raman spectroscopy, compared to gas chromatography with flame ionization detection (GC-FID). A total of 24 products were analyzed using this screening workflow, with results used to prioritize samples for further analysis via official compendial methods. All 21 samples identified as violative or presumptively violative by the rapid screening devices were confirmed as violative using GC-FID, while all three samples classified as presumptively non-violative were confirmed as non-violative. This method may be suitable for field deployment at locations such as mail facilities, points of entry, and express courier hubs, where expedited screening of these products is beneficial. Its implementation could enhance regulatory enforcement efforts and support consumer safety by identifying non-compliant products more efficiently.
New from Applied Spectroscopy!
Leveraging Hydrogen Bond-Induced Peak Shifting to Determine Alcohol Concentration in Suspect Gel Hand Sanitizers Using #Portable #Infrared and #Handheld #Raman #Spectrometers
Read more: https://doi.org/10.1177/00037028251345820
#SAS #Spectroscopy #HydrogenBond
#research #hydrogenbond #NMR
Beyond Deshielding: NMR Evidence of Shielding in Hydridic and Protonic Hydrogen Bonds
(@DebashreeManna1, Lo, Lamanec, Pavlišová, Socha, Dračínský, Hobza) – JCIM_JCTC: doi.org/10.1021/acs....
@iocbprague.bsky.social @czechacademy.bsky.social
Excited to share our new @chemrxiv.bsky.social preprint on dual-state photophysical modulation via bifurcated hydrogen bonding! Congrats to Kimiya! Collaboration with Prof. Yoichi Kobayashi and Piotr de Silva. doi.org/10.26434/che... #PiSky #ChemSky #luminescence #HydrogenBond #ChargeTransfer
#research #HydrogenBond #NMR
Striking Impact of Solvent Polarity on the Strength of Hydrogen-Bonded Complexes: A Nexus Between Theory and Experiment (Dračínský, Hobza) - @angewandtechemie.bsky.social: doi.org/10.1002/anie...
@iocbprague.bsky.social @czechacademy.bsky.social #IT4Innovations
#research #hydrogenbond
The Hydrogen-Bond Continuum in the Salt/Cocrystal Systems of Quinoline and Chloro-Nitrobenzoic Acids (Dračínský) -
ChemEurJ: doi.org/10.1002/chem...
@iocbprague.bsky.social
#research #hydrogenbond
Similarities and Differences of Hydridic and Protonic Hydrogen Bonding (Hobza) - ChemPhysChem: doi.org/10.1002/cphc...
@iocbprague.bsky.social
