Beppo Hartwig
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View article: A Pure Rotational Spectroscopic Study of Two Nearly-Equivalent Structures of Hexafluoroacetone Imine, (CF3)2C=NH
A Pure Rotational Spectroscopic Study of Two Nearly-Equivalent Structures of Hexafluoroacetone Imine, (CF3)2C=NH Open
Rotational spectra for hexafluoroacetone imine, the singly substituted 13C isotopologues, and the 15N isotopologue, have been recorded using both cavity and chirped pulse Fourier transform microwave spectrometers. The spectra observed pres…
View article: Varying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes
Varying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes Open
Rotational spectroscopy is an excellent tool for structure determination, which can provide additional insights into local electronic structure by investigating the hyperfine pattern due to nuclear quadrupole coupling. Jet-cooled molecules…
View article: Tautomer identification troubles: the molecular structure of itaconic and citraconic anhydride revealed by rotational spectroscopy
Tautomer identification troubles: the molecular structure of itaconic and citraconic anhydride revealed by rotational spectroscopy Open
High-resolution rotational spectra of citraconic anhydride (CA) and itaconic anhydride (IA) are reported, correcting the assignment of a previous study on IA. Alongside the spectra, theoretical benchmarking and structural investigations ar…
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: 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: Hydrogen‐Atom Tunneling in a Homochiral Environment
Hydrogen‐Atom Tunneling in a Homochiral Environment Open
The role‐exchanging concerted torsional motion of two hydrogen atoms in the homochiral dimer of trans ‐1,2‐cyclohexanediol was characterized through a combination of broadband rotational spectroscopy and theoretical modeling. The results r…
View article: Hydrogen‐Atom Tunneling in a Homochiral Environment
Hydrogen‐Atom Tunneling in a Homochiral Environment Open
The role‐exchanging concerted torsional motion of two hydrogen atoms in the homochiral dimer of trans ‐1,2‐cyclohexanediol was characterized through a combination of broadband rotational spectroscopy and theoretical modeling. The results r…
View article: Diols under Investigation: Benchmarking their Monomers, Dimers and Chirality Recognition
Diols under Investigation: Benchmarking their Monomers, Dimers and Chirality Recognition Open
A large variety of different 1-2,-diols are investigated with regards to their monomers, dimers and chirality recognition. Jet-Raman and microwave spectroscopy are used to spectrally characterise the systems. The results are compared with …
View article: Dispersion forces in chirality recognition – a density functional and wave function theory study of diols
Dispersion forces in chirality recognition – a density functional and wave function theory study of diols Open
We analyse how dispersion interactions impact chirality recognition, both in the structure and energy of diol clusters.
View article: Subtle hydrogen bonds: benchmarking with OH stretching fundamentals of vicinal diols in the gas phase
Subtle hydrogen bonds: benchmarking with OH stretching fundamentals of vicinal diols in the gas phase Open
The correlation between substitution and OH vibrational frequency in vicinal diols is explored experimentally and the DFT performance in describing the trends is analysed.
View article: The reduced cohesion of homoconfigurational 1,2-diols
The reduced cohesion of homoconfigurational 1,2-diols Open
Homochiral encounters of vicinal diols are blocked from relaxing to the heterochiral global minimum dimer structure in supersonic jet expansions.
View article: Correcting the record: the dimers and trimers of trans-N-methylacetamide
Correcting the record: the dimers and trimers of trans-N-methylacetamide Open
Raman jet spectroscopy reveals threeN-methylacetamide molecules organizing into a ring structure, previously overlooked in computations.
View article: ttt.png
ttt.png Open
Two favourable computed structures of N-methylacetamide (NMA) trimer which have been overlooked in previous studies, because they are stabilized by London dispersion interactions in addition to NH...O=C hydrogen bonding. Structure optimiza…