Multi-resonance effects within a single chirp in broadband rotational spectroscopy: The rapid adiabatic passage regime for benzonitrile

Schmitz, D.; Shubert, V. Alvin; Betz, Thomas; Schnell, Melanie

doi:10.1016/j.jms.2012.08.001

Cited by 121 publications

(133 citation statements)

References 18 publications

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“…16 Hydantoin (C 3 N 2 O 2 H 4 , purchased from Sigma-Aldrich, purity 499%) was placed in a heatable reservoir (a modified Parker General Valve, Series 9) close to the valve orifice and heated to B180 1C. The resulting vapor pressure was picked up by the backing gas neon and supersonically expanded into the chamber.…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

Where's water? The many binding sites of hydantoin

Gruet

Pérez

Steber

et al. 2018

Phys. Chem. Chem. Phys.

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Prebiotic hydantoin and its complexes with one and two water molecules are investigated using highresolution broadband rotational spectroscopy in the 2-8 GHz frequency range. The hyperfine structure due to the nuclear quadrupole coupling of the two 14 N atoms is analysed for the monomer and the complexes. This characteristic hyperfine structure will support a definitive assignment from low frequency radioastronomy data. Experiments with H 2 18 O provide accurate experimental information on the preferred binding sites of water, which are compared with quantum-chemically calculated coordinates. In the 2-water complexes, the water molecules bind to hydantoin as a dimer instead of individually, indicating the strong water-water interactions. This information provides first insight on how hydantoin interacts with water on the molecular level.

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Section: Experimental and Computational Detailsmentioning

confidence: 99%

Where's water? The many binding sites of hydantoin

Gruet

Pérez

Steber

et al. 2018

Phys. Chem. Chem. Phys.

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“…All the broadband rotational spectra used in this study were obtained with the Hamburg COMPACT spectrometer, which has been described elsewhere, 47 thus only a brief description is given here. We use a pulse valve (General Valve series 9) operated at 3 Hz, which was modified to house a sample reservoir for DPE directly at the valve orifice.…”

Section: Chirp Pulse Fourier Transform Microwave (Cp-ftmw) Spectroscopymentioning

confidence: 99%

Multi-spectroscopic and theoretical analyses on the diphenyl ether–tert-butyl alcohol complex in the electronic ground and electronically excited state

Bernhard

Dietrich

Fatima

et al. 2017

Phys. Chem. Chem. Phys.

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a Aromatic ethers such as diphenyl ether (DPE) represent molecules with different docking sites for alcohols leading to competing OH-O and OH-p interactions. In a multi-spectroscopic approach in combination with quantum chemical calculations the complex of DPE with tert-butyl alcohol (t-BuOH) is investigated in the electronic ground state (S 0 ) and the electronically excited state (S 1 ). FTIR, microwave as well as mass-and isomer-selective IR/R2PI spectra are recorded, revealing co-existing OH-O and OH-p isomers in the S 0 state. Surprisingly, they are predicted to be of almost equal stability in contrast to the previously investigated DPE-MeOH complex, where the OH-p structure is preferred by both theory and experiment. The tert-butyl group in t-BuOH allows for a simultaneous optimization of hydrogen-bonding and dispersion interactions, which provides a sensitive meeting point between theory and experiment. In the electronically excited state of DPE-t-BuOH, vibrational spectra could be recorded separately for both isomers using UV/IR/UV spectroscopy. In the S 1 state the same structural binding motifs are obtained as in the S 0 state with the OH-O bond being weakened for the OH-O arrangement and the OH-p interaction being strengthened in the case of the OH-p isomer compared to the S 0 state.

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“…The spectra were recorded with the Hamburg broadband chirped‐pulse Fourier transform microwave (CP‐FTMW) spectrometer COMPACT in the frequency range from 2–8 GHz . The procedure can be described briefly as follows: a chirped pulse was generated with an arbitrary waveform generator (AWG), amplified with a traveling wave tube amplifier, and broadcasted into the vacuum chamber.…”

Section: Experimental Section and Computational Methodsmentioning

confidence: 99%

“…The spectra were recorded with the Hamburg broadband chirpedpulse Fourier transform microwave (CP-FTMW) spectrometer COM-PACT in the frequency range from 2-8 GHz. [32] The procedure can be described briefly as follows:ac hirped pulse was generated with an arbitrary waveform generator (AWG), amplified with at raveling wave tube amplifier,a nd broadcasted into the vacuum chamber.T he molecular signal was recorded as af ree induction decay (FID). After the Fourier transformation of the signal from the time domain into the frequency domain, the spectrum was obtained.…”

Section: Experimental Section and Computational Methodsmentioning

confidence: 99%

Structure Determination, Conformational Flexibility, Internal Dynamics, and Chiral Analysis of Pulegone and Its Complex with Water

Krin

Pérez

Pinacho

et al. 2017

Chemistry A European J

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In the current work we present a detailed analysis of the chiral molecule pulegone, which is a constituent of essential oils, using broadband rotational spectroscopy. Two conformers are observed under the cold conditions of a molecular jet. We report an accurate experimentally determined structure for the lowest energy conformer. For both conformers, a characteristic splitting pattern is observed in the spectrum, resulting from the internal rotation of the two non-equivalent methyl groups situated in the isopropylidene side chain. The determined energy barriers are 1.961911(46) kJ mol and 6.3617(12) kJ mol for one conformer, and 1.96094(74) kJ mol and 6.705(44) kJ mol for the other one. Moreover, a cluster of the lowest energy conformer with one water molecule is reported. The water molecule locks one of the methyl groups by means of a hydrogen bond and some secondary interactions, so that we only observe internal rotation splittings from the other methyl group with an internal rotation barrier of 2.01013(38) kJ mol . Additionally, the chirality-sensitive microwave three-wave mixing technique is applied for the differentiation between the enantiomers, which can become of further use for the analysis of essential oils.

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Multi-resonance effects within a single chirp in broadband rotational spectroscopy: The rapid adiabatic passage regime for benzonitrile

Cited by 121 publications

References 18 publications

Where's water? The many binding sites of hydantoin

Where's water? The many binding sites of hydantoin

Multi-spectroscopic and theoretical analyses on the diphenyl ether–tert-butyl alcohol complex in the electronic ground and electronically excited state

Structure Determination, Conformational Flexibility, Internal Dynamics, and Chiral Analysis of Pulegone and Its Complex with Water

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