ORCID Profile
0000-0001-5540-0667
Current Organisation
CNRS
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Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2CP01119K
Abstract: The first theory blind challenge addressing the effect of microsolvation on water vibrations is launched.
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3CP00160A
Abstract: In contrast to standard DFT predictions, 2-naphthol is shown to dock on the oxygen of anisole, with excitation-dependent angular geometry.
Publisher: Royal Society of Chemistry (RSC)
Date: 2006
DOI: 10.1039/B514091A
Abstract: Jet-cooled diastereoisomeric complexes formed between a chiral probe, (+/-)-2-naphthyl-1-ethanol, and chiral lactic acid derivatives have been characterised by laser-induced fluorescence and IR fluorescence-dip spectroscopy. Complexes with non chiral alpha-hydroxyesters and chiral beta-hydroxyesters have also been studied for the sake of comparison. DFT calculations have been performed to assist in the analysis of the vibrational spectra and the determination of the structures. The observed 1 : 1 complexes correspond to the addition of the hydroxy group of the chromophore on the oxygen atom of the hydroxy in alpha-position relative to the ester function. Moreover, (+/-)-methyl lactate and (+/-)-ethyl lactate complexes with (+/-)-2-naphthyl-1-ethanol show an enantioselectivity in the size of the formed adducts: while fluorescent 1 : 1 complexes are the most abundant species observed when mixing (S)-2-naphthyl-1-ethanol with (R)-methyl or ethyl lactate, they are absent in the case of the SS mixture, which only shows 1 : 2 adducts. This property has been related to steric hindrance brought by the methyl group on the hydroxy-bearing carbon atom.
Publisher: Wiley
Date: 09-2008
Abstract: Noncovalent interactions are particularly intriguing when they involve chiral molecules, because the interactions change in a subtle way upon replacing one of the partners by its mirror image. The resulting phenomena involving chirality recognition are relevant in the biosphere, in organic synthesis, and in polymer design. They may be classified according to the permanent or transient chirality of the interacting partners, leading to chirality discrimination, chirality induction, and chirality synchronization processes. For small molecules, high-level quantum chemical calculations for such processes are feasible. To provide reliable connections between theory and experiment, such phenomena are best studied in vacuum isolation at low temperature, using rotational, vibrational, electronic, and photoionization spectroscopy. We review these techniques and the results which have become available in recent years, with special emphasis on dimers of permanently chiral molecules and on the influence of conformational flexibility. Analogies between the microscopic mechanisms and macroscopic phenomena and between intra- and intermolecular cases are drawn.
Publisher: AIP Publishing
Date: 24-10-2003
DOI: 10.1063/1.1615519
Abstract: Vibrational predissociation spectroscopy is used to obtain infrared spectra of the Cl−–C6H6, Br−–C6H6, and I−–C6H6 complexes in the region of the benzene CH stretch vibrations (2800–3200 cm−1). The infrared spectra of the three dimers are similar, each exhibiting several narrow bands (full width at half maximum & cm−1) that are only slightly redshifted from the absorptions of the free benzene molecule. Ab initio calculations predict that the most stable form of the three complexes is a planar C2v structure in which the halide is hydrogen bonded to two adjacent CH groups. The planar C2v structure in which the halide is linearly H bonded to a single CH group is predicted to be slightly less stable than the bifurcated form. Comparisons between experimental and theoretically predicted infrared spectra confirm that the bifurcated structure is indeed the most stable conformer for all three complexes. Ab initio calculations show that the electron density transfer from the halide to the benzene is not limited to the σ*(CH) orbitals adjacent to the halide, but extends to the σ domain of the benzene ring, consistent with the moderate shift of the CH stretch frequencies. The presence of weak satellite bands is explained in terms of Fermi resonances reminiscent of the benzene Fermi tetrad or hot bands involving the in-plane intermolecular bend vibration.
Publisher: Royal Society of Chemistry (RSC)
Date: 2010
DOI: 10.1039/C0NJ00142B
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3CP50708D
Abstract: The aggregation behavior of racemic and enantiopure 1-indanol has been studied by FTIR spectroscopy, resonant ion dip IR spectroscopy, and spontaneous Raman scattering in supersonic jets. This triple experimental approach, augmented by homology to related molecular fragments and dispersion-corrected DFT predictions, allows disentangling the complex spectroscopic signature in the OH stretch range. Evidence for chirality-sensitive aggregation via isolated OH···π bonds in competition with cooperative ···OH···OH···π patterns is collected. An accurate description of London dispersion forces provides the key to its explanation.
Publisher: CSIRO Publishing
Date: 2004
DOI: 10.1071/CH04120
Abstract: Jet-cooled complexes formed between a chiral probe [(±)-2-naphthyl-1-ethanol] and chiral bifunctional partners that show an intramolecular hydrogen bond have been studied by laser-induced fluorescence and IR fluorescence-dip spectroscopy as well as with DFT calculations. Chiral discrimination results in a chirality-dependent competition between the intramolecular and the intermolecular hydrogen bonds. In the case of (±)-methyl lactate, this competition manifests itself in the size of the formed adducts. In particular, while 1 : 1 complexes are the most abundant species observed when (R)-2-naphthyl-1-ethanol is mixed with (S)-methyl lactate, they are absent in the case of the SS mixture, which only forms 1 : 2 adducts.
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3CP01216F
Abstract: A joint community effort to critically evaluate quantum chemical approaches to the prediction of vibrational shifts of hydrates in the gas phase.
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/C9CP04943F
Abstract: Homochiral encounters of vicinal diols are blocked from relaxing to the heterochiral global minimum dimer structure in supersonic jet expansions.
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3CP90186F
No related grants have been discovered for Anne Zehnacker.