##HydrogenBond
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takephos.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
May 19, 2025 at 10:49 PM
alexanderantonov.bsky.social
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
January 28, 2026 at 6:47 AM
iocbprague.bsky.social
#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
Striking Impact of Solvent Polarity on the Strength of Hydrogen‐Bonded Complexes: A Nexus Between Theory and Experiment
The conventional belief that the stability of H-bonded complexes decreases in a more polar solvent is being questioned in this study. Our analysis indicates that the stability of neutral H-bonded com...
doi.org
January 13, 2025 at 10:11 AM
lanoviadelatomo.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
Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
The complex between pyrazole and carbon dioxide has been generated in a supersonic jet and characterized using Fourier transform microwave spectroscopy and stat
pubs.aip.org
January 26, 2026 at 2:56 PM
lanoviadelatomo.bsky.social
¿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
January 26, 2026 at 3:04 PM
lanoviadelatomo.bsky.social
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
January 26, 2026 at 2:59 PM
iocbprague.bsky.social
#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
September 1, 2025 at 9:44 AM
sasspectroscopy.bsky.social
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
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.
January 5, 2026 at 2:04 PM
actacrystc.iucr.org
August issue @actacrystc.iucr.org The cover article reports on the effect of molecular perturbation on cocrystal formation #crystalstructure #cocrystal #alkaloid #flavonoid #theophylline #hydrogenbond #myricetin #kaempferol @hkust @IUCr #crystallography #openaccess journals.iucr.org/c/issues/202...
August 5, 2026 at 3:13 PM
actacrystc.iucr.org
Farfán-Paredes and Santillan: 2,4-Di­aryl­pyrroles: synthesis, characterization and crystallographic insights ##Pyrrole##HydrogenBond##HalogenBond... ##IUCrhttps://journals.iucr.org/paper?S2053229624007277
2,4-Di­aryl­pyrroles: synthesis, characterization and crystallographic insights
The crystallographic analysis of two novel pyrroles is reported. A nitrosyl derivative revealed strong hydrogen-bond inter­actions and bifurcated halogen bonds that lead to inter­stitial voids.
journals.iucr.org
August 9, 2024 at 12:00 AM
iucrdata.iucr.org
Elgemeie et al.: (E)-2,4-Di­amino-5-{7-[(4-chloro­phen­yl)diazen­yl]-3,3-dimethyl-1-oxo-2,3,4,9-tetra­hydro-1H-xanthen-9-yl}-6-oxo-1,6-di­hydro­pyridine-3-carbo­nitrile di­methyl­formamide disolvate ##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2414314625009393
(E)-2,4-Di­amino-5-{7-[(4-chloro­phen­yl)diazen­yl]-3,3-dimethyl-1-oxo-2,3,4,9-tetra­hydro-1H-xanthen-9-yl}-6-oxo-1,6-di­hydro­pyridine-3-carbo­nitrile di­methyl­formamide disolvate
In the title compound, much of the mol­ecule (excluding the pyridinic ring) is approximately planar. In the extended structure, various hydrogen bonds combine to form a layer structure parallel to (111).
journals.iucr.org
November 7, 2025 at 1:00 AM
iucrdata.iucr.org
Guseinov et al.: 1-[(2-Bromo­phen­yl)di­phenyl­meth­yl]-3-(tri­fluorometh­yl)-1H-pyrazole–1-(tri­phenyl­meth­yl)-3-(tri­fluoro­meth­yl)-1H-pyrazole (0.638:0.362) ##CrystalStructure##HydrogenBond##Pyrazole... ##IUCrhttps://journals.iucr.org/paper?S2414314625004663
1-[(2-Bromo­phen­yl)di­phenyl­meth­yl]-3-(tri­fluorometh­yl)-1H-pyrazole–1-(tri­phenyl­meth­yl)-3-(tri­fluoro­meth­yl)-1H-pyrazole (0.638:0.362)
In the title disordered co-crystal, C—H⋯Br hydrogen bonds link the mol­ecules into centrosymmetric dimers, enclosing R22(16) ring motifs.
journals.iucr.org
June 18, 2025 at 12:01 AM
iucrdata.iucr.org
He and Long: 2-Methyl-4-[(4-methyl­phen­yl)amino]­benzoic acid ##Synthon##HydrogenBond##AcidacidDimer... ##IUCrhttps://journals.iucr.org/paper?S2414314625004559
2-Methyl-4-[(4-methyl­phen­yl)amino]­benzoic acid
The mol­ecules of the title compound form acid–acid homodimers in the crystal structure.
journals.iucr.org
May 31, 2025 at 12:00 AM
actacryste.iucr.org
D​öring and Jones: Crystal structures of three 4-methyl­piperidinium salts (one as three polymorphs) with tetrahalogenidoaurate(III), halide and (in one case) di­chloro­iodate(I) counter-anions ##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2056989025004918
Crystal structures of three 4-methyl­piperidinium salts (one as three polymorphs) with tetrahalogenidoaurate(III), halide and (in one case) di­chloro­iodate(I) counter-anions
The structures of three 4-methyl­pyridinium tetra­halogenidoaurate(III) halides, one also including a di­chloro­iodate(I) anion, are presented. The crystal packings involve hydrogen, halogen and coinage bonds, and display prominent substructure types involving the cations and halides or the anions alone.
journals.iucr.org
June 13, 2025 at 12:00 AM
iocbprague.bsky.social
#research #hydrogenbond

Similarities and Differences of Hydridic and Protonic Hydrogen Bonding (Hobza) - ChemPhysChem: doi.org/10.1002/cphc...

@iocbprague.bsky.social
July 20, 2024 at 1:23 PM
actacrystc.iucr.org
D​omagała et al.: Supra­molecular architectures in the crystal structures of six chro­mone derivatives: Hirshfeld surface and energy framework analyses ##CrystalStructure##Chromone##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2053229625005674
Supra­molecular architectures in the crystal structures of six chro­mone derivatives: Hirshfeld surface and energy framework analyses
The crystal structures of six new chro­mone derivatives have been determined and analysed using single-crystal X-ray diffraction. An analysis of the inter­molecular hy­dro­gen bonding was further supported by pairwise energy calculations and visualized using the energy framework approach.
journals.iucr.org
July 9, 2025 at 12:00 AM
iucrdata.iucr.org
Yamamura et al.: 4,4′-(Acridine-2,7-di­yl)bis­(2-methyl­but-3-yn-2-ol) ##Acridine##Stacking##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2414314625009150
4,4′-(Acridine-2,7-di­yl)bis­(2-methyl­but-3-yn-2-ol)
The title acridine derivative, which has two 2-methyl­but-3-yn-2-ol moieties at the 2,7-positions, was synthesized by Sonogashira coupling reaction. In crystal, a columnar structure is formed by the π–π stacking of acridine units. The 2-methyl­but-3-yn-2-ol moieties form inter­molecular hydrogen bonds.
journals.iucr.org
November 1, 2025 at 1:00 AM
iucrdata.iucr.org
N'Gouan et al.: 2-Oxo-2H-chromen-7-yl penta­noate ##CrystalStructure##HydrogenBond##Coumarins... ##IUCrhttps://journals.iucr.org/paper?S241431462500937X
2-Oxo-2H-chromen-7-yl penta­noate
In the title compound, C14H14O4, the dihedral angle between the coumarin nucleus and the penta­noate moiety is 84.6 (9)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds into centrosymmetric dimers with an R22(8) graph-set motif, and π–π inter­actions are also observed.
journals.iucr.org
October 29, 2025 at 1:01 AM
iucrdata.iucr.org
Guseinov et al.: 3-(4-Fluoro­phen­yl)imidazo[1,2-a]pyridine-2-carbaldehyde ##CrystalStructure##HydrogenBond##HirshfeldSurface... ##IUCrhttps://journals.iucr.org/paper?S241431462500553X
3-(4-Fluoro­phen­yl)imidazo[1,2-a]pyridine-2-carbaldehyde
In the title compound, C—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into a three-dimensional network.
journals.iucr.org
June 25, 2025 at 12:01 AM
iucrdata.iucr.org
Naghiyev et al.: 2′-Amino-5′-benzoyl-5-bromo-6′-methyl-2-oxo­spiro­[indoline-3,4′-pyran]-3′-carbo­nitrile ##CrystalStructure##Indoline##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2414314625003748
2′-Amino-5′-benzoyl-5-bromo-6′-methyl-2-oxo­spiro­[indoline-3,4′-pyran]-3′-carbo­nitrile
In the title compound, the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the mol­ecules, enclosing R22(8) and R22(12) ring motifs, into (001) sheets.
journals.iucr.org
May 3, 2025 at 12:01 AM
iucrdata.iucr.org
Nyapola et al.: 5-Acetyl-2-amino-4-(2-fluoro­phen­yl)-6-methyl-4H-pyran-3-carbo­nitrile dichlo­methane hemisolvate ##CrystalStructure##Pyran##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2414314625003372
5-Acetyl-2-amino-4-(2-fluoro­phen­yl)-6-methyl-4H-pyran-3-carbo­nitrile dichlo­methane hemisolvate
A two-dimensional supra­molecular architecture mediated by N—H⋯N and N—H⋯O hydrogen bonds is formed in the crystal of the title compound.
journals.iucr.org
April 25, 2025 at 12:01 AM
iucrdata.iucr.org
Naghiyev et al.: (E)-1-(2-Hy­droxy­phen­yl)-3-(3-meth­oxy­phen­yl)prop-2-en-1-one ##CrystalStructure##Carboxylate##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2414314625001828
(E)-1-(2-Hy­droxy­phen­yl)-3-(3-meth­oxy­phen­yl)prop-2-en-1-one
The title compound contains two almost coplanar phenyl rings and an intra­molecular O—H⋯O hydrogen bond.
journals.iucr.org
March 5, 2025 at 1:00 AM
iucrdata.iucr.org
Zhang and Long: 4-[(2-Phenyl­eth­yl)amino]­benzoic acid ##Synthon##HydrogenBond##AcidacidDimer... ##IUCrhttps://journals.iucr.org/paper?S2414314624007533
4-[(2-Phenyl­eth­yl)amino]­benzoic acid
The title compound crystallizes with two mol­ecules in the asymmetric unit. In the crystal, the two mol­ecules associate to form an acid–acid dimer by pairwise O—H⋯O hydrogen bonds.
journals.iucr.org
August 7, 2024 at 12:01 AM
iucrdata.iucr.org
Song and Long: Redetermined structure of 4-(benz­yloxy)benzoic acid ##Synthon##HydrogenBond##AcidAcidDimer... ##IUCrhttps://journals.iucr.org/paper?S2414314624007521
Redetermined structure of 4-(benz­yloxy)benzoic acid
The mol­ecules of the title compound form acid–acid homodimers in the crystal structure.
journals.iucr.org
August 7, 2024 at 12:01 AM
actacryste.iucr.org
Akdemir et al.: Hydrogen bonds or not? Synthesis and structure of 2,3-di­cyanona­phthalene-1,4-diyl bis­(4-methylbenzene-1-sulfonate) ##CrystalStructure##Sulfonate##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2056989026002884
Hydrogen bonds or not? Synthesis and structure of 2,3-di­cyanona­phthalene-1,4-diyl bis­(4-methylbenzene-1-sulfonate)
In the title compound, the pendant para toluene moieties are inclined to the central naphthalene-2,3-dicarbo­nitrile grouping by 45.82 (7) and 42.41 (6)°. The crystal packing features offset parallel π–π stacking and C—H⋯π inter­actions.
journals.iucr.org
March 25, 2026 at 1:01 AM