Gas-phase hydration of nopinone: the interplay between theoretical methods and experiments unveils the conformational landscape

2021 ◽  
Author(s):  
Elias M. Neeman ◽  
Juan Ramón Avilés Moreno ◽  
Thérèse Huet
Keyword(s):  
Fourier Transform ◽  
Gas Phase ◽  
Supersonic Jet ◽  
Theoretical Methods ◽  
Rotational Spectra ◽  
Supersonic Jet Expansion ◽  
Conformational Landscape

The structure of microsolvated nopinone formed in the supersonic jet expansion is investigated in the gas phase. The rotational spectra of nopinone-(H2O)n (n=1,2,3) were analysed by means of Fourier transform...

Conformational changes in hydroxyl functional group upon hydration: the case study of Endo Fenchol

2020 ◽  
Author(s):  
Elias M Neeman ◽  
Thérèse Huet
Keyword(s):  
Fourier Transform ◽  
Gas Phase ◽  
Conformational Changes ◽  
Functional Group ◽  
Theoretical Calculations ◽  
Supersonic Jet ◽  
Microwave Spectrometer ◽  
Supersonic Jet Expansion ◽  
Hydroxyl Functional Group

The hydration of endo-fenchol has been studied in the gas phase using a combination of Fourier transform microwave spectrometer coupled to a supersonic jet expansion and theoretical calculations in the...

A New Liquid Droplet Laser Desorption Source Combined with Supersonic Jet Expansion: Application to Phenol and its Water Clusters

2014 ◽  
Vol 228 (4-5) ◽  
Author(s):  
Chayan Kanti Nandi ◽  
Hans-Dieter Barth ◽  
Bernhard Brutschy
Keyword(s):  
Gas Phase ◽  
Water Clusters ◽  
Liquid Droplet ◽  
Supersonic Jet ◽  
Laser Desorption ◽  
Laser Source ◽  
Published Data ◽  
Two Photon ◽  
Supersonic Jet Expansion ◽  
Phase Out

AbstractWe have developed a new laser source, for the spectroscopy of nonvolatile molecules in gas phase. It is based on a laser induced liquid bead ion desorption source (LILBID) combined with a supersonic beam. The cold molecules produced with this technique are sampled with Resonant Two Photon Ionization spectroscopy (R2PI) to measurement of the gas phase optical spectra. LILBID allows to bring nonvolatile molecule from liquid phase (out of a droplet) into gas phase, by means of multi photon ablation with IR photons exciting the vibrations of the solvent. Phenol and its different water clusters have been used as an example to demonstrate the method and to standardise the new experimental setup. The recorded R2PI spectral data of phenol monomer and its different water clusters obtained from this laser desorption technique are in very good agreement with the previously published data. This technique opens a new door for the measurement of molecules under microsolvation and potentially for

The axial/equatorial conformational landscape and intramolecular dispersion: new insights from the rotational spectra of monoterpenoids

2019 ◽  
Vol 21 (47) ◽  
pp. 26111-26116 ◽  
Author(s):  
Donatella Loru ◽  
Annalisa Vigorito ◽  
Andreia F. M. Santos ◽  
Jackson Tang ◽  
M. Eugenia Sanz
Keyword(s):  
Quantum Chemistry ◽  
Rotational Spectroscopy ◽  
Theoretical Methods ◽  
Rotational Spectra ◽  
Quantum Chemistry Calculations ◽  
Conformational Landscape

Using rotational spectroscopy and quantum chemistry calculations, we show that intramolecular dispersion stabilises the axial conformers of monoterpenoids, and that an accurate account of these interactions is challenging for theoretical methods.

The effect of N-methylation on the conformational landscape of alanine: the case of N-methyl-l-alanine

2018 ◽  
Vol 20 (46) ◽  
pp. 29159-29165 ◽  
Author(s):  
E. M. Neeman ◽  
I. León ◽  
E. R. Alonso ◽  
L. Kolesniková ◽  
S. Mata ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Amino Acid ◽  
Laser Ablation ◽  
High Resolution ◽  
Gas Phase ◽  
Molecular Beam ◽  
Supersonic Expansion ◽  
Proteinogenic Amino Acid ◽  
Chirped Pulse ◽  
Conformational Landscape

The non-proteinogenic amino acid N-methyl-l-alanine has been brought into the gas phase using laser ablation techniques and studied by high resolution chirped pulse and molecular-beam Fourier transform microwave spectrometers coupled to supersonic expansion.

Structural Isomers of the Benzene Dimer from Mass Selective Hole-Burning Spectroscopy

1992 ◽  
Vol 47 (12) ◽  
pp. 1248-1252 ◽  
Author(s):  
W. Scherzer ◽  
O. Krätzschmar ◽  
H. L. Selzle ◽  
E. W. Schlag
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Supersonic Jet ◽  
Hole Burning ◽  
Structural Isomers ◽  
Benzene Dimer ◽  
Supersonic Jet Expansion

Mass selected hole-burning experiments in the gas phase are presented for the benzene dimer formed in a supersonic jet expansion. The observed spectra show three different ground state configurations for the dimer. From isotopically substituted dimers the structure of the most prominent conformer could be assigned to a very floppy T-shape like structure with two non-equivalent sites for the benzene molecules.

scholarly journals Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Ha Vinh Lam Nguyen ◽  
Isabelle Kleiner
Keyword(s):  
Fourier Transform ◽  
Quantum Chemistry ◽  
Large Amplitude ◽  
Environmental Chemistry ◽  
Broad Band ◽  
Microwave Spectroscopy ◽  
Rotational Spectrum ◽  
Spectral Modeling ◽  
Rotational Spectra ◽  
Large Amplitude Motions

AbstractA large variety of molecules contain large amplitude motions (LAMs), inter alia internal rotation and inversion tunneling, resulting in tunneling splittings in their rotational spectrum. We will present the modern strategy to study LAMs using a combination of molecular jet Fourier transform microwave spectroscopy, spectral modeling, and quantum chemical calculations to characterize such systems by the analysis of their rotational spectra. This interplay is particularly successful in decoding complex spectra revealing LAMs and providing reference data for fundamental physics, astrochemistry, atmospheric/environmental chemistry and analytics, or fundamental researches in physical chemistry. Addressing experimental key aspects, a brief presentation on the two most popular types of state-of-the-art Fourier transform microwave spectrometer technology, i.e., pulsed supersonic jet expansion–based spectrometers employing narrow-band pulse or broad-band chirp excitation, will be given first. Secondly, the use of quantum chemistry as a supporting tool for rotational spectroscopy will be discussed with emphasis on conformational analysis. Several computer codes for fitting rotational spectra exhibiting fine structure arising from LAMs are discussed with their advantages and drawbacks. Furthermore, a number of examples will provide an overview on the wealth of information that can be drawn from the rotational spectra, leading to new insights into the molecular structure and dynamics. The focus will be on the interpretation of potential barriers and how LAMs can act as sensors within molecules to help us understand the molecular behavior in the laboratory and nature.

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