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...

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...

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

Development of solid-state emissive o-carboranes and theoretical investigation of the mechanism of the aggregation-induced emission behaviors of organoboron “element-blocks”

2017 ◽  
Vol 196 ◽  
pp. 31-42 ◽  
Author(s):  
Kazuo Tanaka ◽  
Kenta Nishino ◽  
Shunichiro Ito ◽  
Honami Yamane ◽  
Kazumasa Suenaga ◽  
...  
Keyword(s):  
Excited State ◽  
Conformational Changes ◽  
Functional Group ◽  
Theoretical Calculations ◽  
Luminescent Properties ◽  
Ring Structure ◽  
Aggregation Induced Emission ◽  
Intramolecular Mobility ◽  
Fused Ring ◽  
Potential Strategy

This paper presents the aggregation-induced emission (AIE) properties of o-carborane derivatives and proposes a potential strategy for constructing AIE-active organoboron complexes via the enhancement of freedom of intramolecular mobility. Initially, the optical properties of o-carborane derivatives with or without the fused ring structure at the C–C bond in o-carborane in which elongation should be induced by photo-excitation according to theoretical calculations were compared. Accordingly, it was shown that large mobility at the C–C bond in o-carborane should be responsible for the annihilation of emission in solution, leading to the AIE property. From this result, it was presumed that by enhancing the freedom of intramolecular mobility in conventional luminescent organoboron complexes, the deactivation of the excited state in solution and emission recovery in the aggregate can be induced. Based on this idea, we have performed several studies and introduce two representative results. Firstly, the decrease in luminescent properties of boron dipyrromethene (BODIPY) in solution by introducing a movable functional group is explained. Next, the AIE behaviors of boron ketoiminates and the potential mechanism concerning conformational changes for the deactivation of the excited state in the solution state are illustrated. It is proposed that enhancement of the freedom of mobility in the excited state of luminescent organoboron complexes could be a potential strategy for realizing AIE behaviors.

Potential energy surface of fluoroxene: experiment and theory

2016 ◽  
Vol 18 (5) ◽  
pp. 3966-3974 ◽  
Author(s):  
Iciar Uriarte ◽  
Patricia Écija ◽  
Lorenzo Spada ◽  
Eneko Zabalza ◽  
Alberto Lesarri ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Calculations ◽  
Supersonic Jet ◽  
General Anesthetic ◽  
Supersonic Jet Expansion

The potential energy surface (PES) of the general anesthetic fluoroxene was probed in a supersonic jet expansion using broadband CP-FTMW spectroscopy and theoretical calculations.

scholarly journals Antioxidant action of phenols: Revisiting theoretical calculations of their thermodynamics

2019 ◽  
Vol 12 (2) ◽  
pp. 212-217
Author(s):  
Monika Biela ◽  
Bernadeta Pelikánová ◽  
Martin Michalík
Keyword(s):  
Gas Phase ◽  
Functional Group ◽  
Theoretical Calculations ◽  
Basis Set ◽  
Data Sets ◽  
Proton Affinities ◽  
Prediction Ability ◽  
Phenol Derivatives ◽  
Nonpolar Solvents ◽  
Predicted Values

Abstract Theoretical prediction ability of M06-2X functional was tested for thermodynamics of phenol, 15 para and 15 meta phenol derivatives. Calculations were done for gas phase as well as for polar and nonpolar solvents. Although predicted values might be shifted from the experimental ones in the framework of the employed DFT functional and basis set, the calculated and experimental data sets correlate well together. Very good linearity was found especially for the correlation of experimental and theoretical proton affinities. Hammett type correlations between the environments considered were compared. The phenolic C—O bond length was also tested as an alternative substituent effect descriptor while the type and position of the functional group on the aromatic ring have a direct effect on the phenolic bond.

Supersonic-jet cryogenic-resonator coaxially oriented beam-resonator arrangement Fourier transform microwave spectrometer

2005 ◽  
Vol 76 (9) ◽  
pp. 093106 ◽  
Author(s):  
Jens-Uwe Grabow ◽  
E. Samuel Palmer ◽  
Michael C. McCarthy ◽  
Patrick Thaddeus
Keyword(s):  
Fourier Transform ◽  
Supersonic Jet ◽  
Beam Resonator ◽  
Microwave Spectrometer

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.

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