Martin A. Suhm
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View article: Vibrational signatures of carboxylic acid microhydration for the HyDRA project
Vibrational signatures of carboxylic acid microhydration for the HyDRA project Open
HyDRA aims at the systematic experimental characterisation of water vibrations in different microsolvation situations for the purpose of quantum chemistry benchmarking, where quantum chemistry involves suitable combinations of electronic s…
View article: Rotational, vibrational, conformational and diastereomeric dimer cooling of aminoalcohols in soft supersonic expansions and the monohydrate of dimethylaminoethanol
Rotational, vibrational, conformational and diastereomeric dimer cooling of aminoalcohols in soft supersonic expansions and the monohydrate of dimethylaminoethanol Open
Supersonic jet expansions allow to cool molecules and to form molecular complexes over a wide range of expansion conditions, ranging from nearly effusive expansions of the pure vapour to colder expansions in carrier gases. The resulting mo…
View article: OH-Detected Aromatic Microsolvation of an Organic NO Radical: Halogenation Controls the Solvation Side
OH-Detected Aromatic Microsolvation of an Organic NO Radical: Halogenation Controls the Solvation Side Open
The persistent organic radical 2,2,6,6-tetramethylpiperidinyloxyl (TEMPO) protects its NO radical center by four methyl groups. Two of them are arranged tightly (t) on one side of the six-membered puckered heterocycle, and the other two mo…
View article: Vibrational signatures of carboxylic acid microhydration for the HyDRA project
Vibrational signatures of carboxylic acid microhydration for the HyDRA project Open
In preparation for the next HyDRA blind challenge, the experimental vibrational spectroscopy database of organic molecule hydrates is extended to carboxylic acids.
View article: The universal vibrational dynamics of water bound to tertiary amines: more than just Fermi resonance
The universal vibrational dynamics of water bound to tertiary amines: more than just Fermi resonance Open
Infrared spectra of jet-cooled microhydrated amines with fishy odours reveal anharmonic water vibrational dynamics.
View article: Rotational, vibrational, conformational and diastereomeric dimer cooling of aminoalcohols in soft supersonic expansions and the monohydrate of dimethylaminoethanol
Rotational, vibrational, conformational and diastereomeric dimer cooling of aminoalcohols in soft supersonic expansions and the monohydrate of dimethylaminoethanol Open
Non-equilibrium thermal excitation of different degrees of freedom in hydrogen-bonded systems is explored using vibrational gas phase spectroscopy for the benefit of future computational modelling.
View article: OH-stretching dynamics in trimethylamine monohydrate: what can we learn from three different direct absorption spectra?
OH-stretching dynamics in trimethylamine monohydrate: what can we learn from three different direct absorption spectra? Open
The anharmonic resonances of strongly hydrogen-bonded water are systematically tuned by thermal excitation and matrix isolation.
View article: Regularities and Anomalies in Neon Matrix Shifts of Hydrogen-Bonded O–H Stretching Fundamentals
Regularities and Anomalies in Neon Matrix Shifts of Hydrogen-Bonded O–H Stretching Fundamentals Open
O-H bond stretching vibrations in hydrogen-bonded complexes embedded into cryogenic neon matrices are subtly downshifted from cold gas phase reference wavenumbers. To the extent that this shift is systematic, it enables neon matrices as mo…
View article: Dispersion Control over Molecule Cohesion: Exploiting and Dissecting the Tipping Power of Aromatic Rings
Dispersion Control over Molecule Cohesion: Exploiting and Dissecting the Tipping Power of Aromatic Rings Open
ConspectusWe have learned over the past years how London dispersion forces can be effectively used to influence or even qualitatively tip the structure of aggregates and the conformation of single molecules. This happens despite the fact t…
View article: Homochiral <i>vs.</i> heterochiral preference in chiral self-recognition of cyclic diols
Homochiral <i>vs.</i> heterochiral preference in chiral self-recognition of cyclic diols Open
Substitution of the transiently chiral cis -1,2-cyclohexanediol ( cis -CD) by a phenyl results in ( S , S )-(+)-1-phenylcyclohexane- cis -1,2-diol ( cis -PCD) and modifies the hydrogen bond pattern in its dimer. The heterochiral preference…
View article: Controlling achiral and chiral conformations of benzyl alcohol by <i>ortho</i>-halogenation, collisional relaxation and dimerisation
Controlling achiral and chiral conformations of benzyl alcohol by <i>ortho</i>-halogenation, collisional relaxation and dimerisation Open
Depending on the carrier gas, ortho -chlorobenzyl alcohol in jet expansions is more or less chiral and hydrogen-bonded.
View article: Benchmarking the anisotropy of nitroxyl radical solvation with IR spectroscopy
Benchmarking the anisotropy of nitroxyl radical solvation with IR spectroscopy Open
Conformations of organic radical–solvent complexes are vibrationally assigned by comparison to related closed-shell complexes.
View article: Weak hydrogen bonding to halogens and chirality communication in propanols: Raman and microwave spectroscopy benchmark theory
Weak hydrogen bonding to halogens and chirality communication in propanols: Raman and microwave spectroscopy benchmark theory Open
Raman and rotational spectroscopy allow us to benchmark different properties with theory and indirectly helps understanding chirality recognition. A possible correlation between OH stretching frequencies and the asymmetry parameter η is ex…
View article: Microhydration of Tertiary Amines: Robust Resonances in Red-Shifted Water
Microhydration of Tertiary Amines: Robust Resonances in Red-Shifted Water Open
[Image: see text] Tertiary amines are strong hydrogen bond acceptors. When a water molecule donates one of the OH groups, its in-phase stretching vibration wavenumber is decreased to such an extent that it comes close to the water bending …
View article: VIBRATIONAL SPECTROSCOPY AT THE SERVICE OF QUANTUM CHEMISTRY
VIBRATIONAL SPECTROSCOPY AT THE SERVICE OF QUANTUM CHEMISTRY Open
Vibrational spectroscopists profit enormously from the advances in quantum chemistry codes for spectral assignment and interpretation.This is certainly true for the study of weakly bound complexes, often generated in supersonic jet expansi…
View article: Erratum: London Dispersion-Assisted Low-Temperature Gas Phase Synthesis of Hydrogen Bond-Inserted Complexes
Erratum: London Dispersion-Assisted Low-Temperature Gas Phase Synthesis of Hydrogen Bond-Inserted Complexes Open
Correction to: London Dispersion-Assisted Low-Temperature Gas Phase Synthesis of Hydrogen Bond-Inserted ComplexesSynlett 2022; 33(20): 2004-2008DOI: 10.1055/s-0042-1751385
View article: The first HyDRA challenge for computational vibrational spectroscopy
The first HyDRA challenge for computational vibrational spectroscopy Open
Vibrational spectroscopy in supersonic jet expansions is a powerful tool to assess molecular aggregates in close to ideal conditions for the benchmarking of quantum chemical approaches. The low temperatures achieved as well as the absence …
View article: The first HyDRA challenge for computational vibrational spectroscopy
The first HyDRA challenge for computational vibrational spectroscopy Open
Vibrational spectroscopy in supersonic jet expansions is a powerful tool to assess molecular aggregates in close to ideal conditions for the benchmarking of quantum chemical approaches. The low temperatures achieved as well as the absence …
View article: Hydrogen sharing between two nitroxyl radicals in the gas phase and other microsolvation effects on the infrared spectrum of a bulky hydroxylamine
Hydrogen sharing between two nitroxyl radicals in the gas phase and other microsolvation effects on the infrared spectrum of a bulky hydroxylamine Open
The sterically hindered nitroxyl radical TEMPO is co-expanded with its hydroxylamine TEMPO-H in a supersonic jet and probed by FTIR spectroscopy. One major and one minor conformation of the 1:1 complex are identified by their OH stretching…
View article: Contents list
Contents list Open
Permissions Request permissions Contents list Phys. Chem. Chem. Phys., 2023, 25, 32277 DOI: 10.1039/D3CP90244G This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in ot…
View article: Hydrogen sharing between two nitroxyl radicals in the gas phase and other microsolvation effects on the infrared spectrum of a bulky hydroxylamine
Hydrogen sharing between two nitroxyl radicals in the gas phase and other microsolvation effects on the infrared spectrum of a bulky hydroxylamine Open
Despite OH stretch excitation, the hydrogen atom between two TEMPO radicals does not tunnel fast enough to show up as a splitting in the supersonic jet infrared spectrum.
View article: The first HyDRA challenge for computational vibrational spectroscopy
The first HyDRA challenge for computational vibrational spectroscopy Open
A joint community effort to critically evaluate quantum chemical approaches to the prediction of vibrational shifts of hydrates in the gas phase.
View article: Benchmark experiments for numerical quantum chemistry
Benchmark experiments for numerical quantum chemistry Open
This themed collection addresses the question of numerical quantum chemistry benchmarking in its many facets, with a focus on experiment-driven practices.
View article: Subtle hydrogen bond preference and dual Franck–Condon activity – the interesting pairing of 2-naphthol with anisole
Subtle hydrogen bond preference and dual Franck–Condon activity – the interesting pairing of 2-naphthol with anisole Open
In contrast to standard DFT predictions, 2-naphthol is shown to dock on the oxygen of anisole, with excitation-dependent angular geometry.
View article: Formic acid–methanol complexation <i>vs.</i> esterification: elusive pre-reactive species identified by vibrational spectroscopy
Formic acid–methanol complexation <i>vs.</i> esterification: elusive pre-reactive species identified by vibrational spectroscopy Open
Formic acid–methanol complexes are vibrationally probed in supersonic jet expansions – microwave spectroscopy so far only detected the ester reaction product.
View article: Raising the benchmark potential of a simple alcohol-ketone intermolecular balance
Raising the benchmark potential of a simple alcohol-ketone intermolecular balance Open
A simple asymmetric ketone directs solvent molecules to the shorter end and this subtle preference is useful for theory benchmarking.
View article: London Dispersion-Assisted Low-Temperature Gas Phase Synthesis of Hydrogen Bond-Inserted Complexes
London Dispersion-Assisted Low-Temperature Gas Phase Synthesis of Hydrogen Bond-Inserted Complexes Open
Supersonic expansions of organic molecules in helium carrier gas mixtures are used to synthesize model (pre)reactive complexes at low temperature. Whether or not barriers for hydrogen bond rearrangements can be overcome in this collisional…
View article: NEW JET-COOLED VIBRATIONAL SPECTROSCOPIC BENCHMARK DATA OF THE CYCLIC DIMER AND TRIMER OF FORMIC ACID
NEW JET-COOLED VIBRATIONAL SPECTROSCOPIC BENCHMARK DATA OF THE CYCLIC DIMER AND TRIMER OF FORMIC ACID Open
View article: THE HyDRA BLIND CHALLENGE: INVITING THEORY TO PREDICT UNKNOWN VIBRATIONAL SPECTROSCOPY DATA
THE HyDRA BLIND CHALLENGE: INVITING THEORY TO PREDICT UNKNOWN VIBRATIONAL SPECTROSCOPY DATA Open
View article: THE FORMIC ACID MONOMER: EXTENSION OF THE VIBRATIONAL DATABASE AND RIGOROUS ELECTRONIC AND NUCLEAR VIBRATIONAL STRUCTURE BENCHMARKS
THE FORMIC ACID MONOMER: EXTENSION OF THE VIBRATIONAL DATABASE AND RIGOROUS ELECTRONIC AND NUCLEAR VIBRATIONAL STRUCTURE BENCHMARKS Open