scholarly journals Conformational Space of thePseudosaccharin Allyl Ether 3-(Allyloxy)-1,2-benzisothiazole 1,1-Dioxide in Gas Phase and in Rare Gas Matrices

2008 ◽  
Vol 112 (8) ◽  
pp. 1762-1772 ◽  
Author(s):  
Andrea Gómez-Zavaglia ◽  
Agnieszka Kaczor ◽  
Rui Almeida ◽  
Maria de Lurdes S. Cristiano ◽  
Rui Fausto
Keyword(s):  
Gas Phase ◽  
Conformational Space ◽  
Allyl Ether ◽  
Rare Gas

scholarly journals The effects of solution additives and gas‐phase modifiers on the molecular environment and conformational space of common heme proteins

2019 ◽  
Vol 33 (5) ◽  
pp. 399-404 ◽  
Author(s):  
David Butcher ◽  
Jaroslava Miksovska ◽  
Mark E. Ridgeway ◽  
Melvin A. Park ◽  
Francisco Fernandez‐Lima
Keyword(s):  
Gas Phase ◽  
Heme Proteins ◽  
Conformational Space

Theory of gas–gas phase transition in rare‐gas binary mixtures

1996 ◽  
Vol 105 (5) ◽  
pp. 2020-2027 ◽  
Author(s):  
Lidia Strigari ◽  
Mauro Rovere ◽  
Bruno D’Aguanno
Keyword(s):  
Phase Transition ◽  
Gas Phase ◽  
Binary Mixtures ◽  
Rare Gas

Structural analysis and probing the conformational space of dansylamide by means of gas-phase electron diffraction and quantum chemistry

2018 ◽  
Vol 29 (3) ◽  
pp. 823-835 ◽  
Author(s):  
Marwan Dakkouri ◽  
Georgiy Girichev ◽  
Nina Giricheva ◽  
Vjacheslav Petrov ◽  
Valentina Petrova
Keyword(s):  
Structural Analysis ◽  
Electron Diffraction ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Conformational Space ◽  
Gas Phase Electron Diffraction

scholarly journals Elucidating the multiple structures of pipecolic acid by rotational spectroscopy

2019 ◽  
Vol 21 (8) ◽  
pp. 4155-4161 ◽  
Author(s):  
A. Simão ◽  
C. Cabezas ◽  
I. León ◽  
E. R. Alonso ◽  
S. Mata ◽  
...  
Keyword(s):  
Amino Acid ◽  
Gas Phase ◽  
Theoretical Data ◽  
Pipecolic Acid ◽  
Conformational Space ◽  
Rotational Spectroscopy ◽  
Multiple Structures ◽  
First Time

The complex conformational space of the non-proteinogenic cyclic amino acid pipecolic acid has been explored in the gas phase for the first time, with 9 conformers characterized via a combination of CP-FTMW and LA-FTMW techniques, supported by theoretical data.

Gas-Phase Electron Transfer Reactions from Multiply-Charged Anions to Rare Gas Cations

1995 ◽  
Vol 117 (46) ◽  
pp. 11555-11562 ◽  
Author(s):  
William J. Herron ◽  
Douglas E. Goeringer ◽  
Scott A. McLuckey
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Transfer Reactions ◽  
Rare Gas ◽  
Electron Transfer Reactions ◽  
Multiply Charged

REACTION PROCESSES INVOLVING GAS-PHASE CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 631-635 ◽  
Author(s):  
TAMOTSU KONDOW
Keyword(s):  
Gas Phase ◽  
Cluster Ions ◽  
Rare Gas ◽  
Cluster Anions ◽  
Gas Phase Clusters ◽  
Dynamic Solvent Effect ◽  
Rare Gas Atoms ◽  
Surface Collision ◽  
Collective Vibrations ◽  
Reaction Processes

Gas-phase clusters exhibit specific reactivities which mainly arise from their unique geometric and electronic structures, and collective vibrations due to a limited number of the constituent atoms and molecules. In order to elucidate the specificities of the reaction processes involving the clusters, we describe several examples including our studies on collisional dissociation of size-selected sodium-cluster ions with rare-gas atoms, and impact of size-selected aluminum-cluster anions and [Formula: see text] with a silicon surface. In particular, the essential features of the cluster-anion-surface collision are elucidated. A dynamic solvent effect on the dissociation of [Formula: see text] is observed in the [Formula: see text] system.

Das Infrarotspektrum von matrixisoliertem SFCl / Infrared Spectrum of Matrix Isolated SFCl

1984 ◽  
Vol 39 (3) ◽  
pp. 314-316 ◽  
Author(s):  
Helge Willner
Keyword(s):  
Infrared Spectrum ◽  
Gas Phase ◽  
Force Constants ◽  
Rare Gas ◽  
Isotopic Substitution ◽  
Uv Photolysis ◽  
Molecular Identity

The new compound SFCl was obtained by UV photolysis of FC(O)SCl in rare gas matrix and by UV photolysis of Cl2/SF3SF in the gas phase. Isotopic substitution verifies the molecular identity. Eight frequencies from three isotropic molecules determine the force constants fSF = 4.30 and fscl = 2.90 102N/m.

Polyalanine gas phase acidities determination and conformational space analysis by genetic algorithm assessment

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Genetic Algorithm ◽  
Gas Phase ◽  
Energy Surface ◽  
Conformational Space ◽  
Am1 Method ◽  
The One ◽  
Semi Empirical ◽  
Global And Local ◽  
Formation Energies ◽  
Good Agreement

The genetic algorithm, based on the Multi-Niche Crowding (MNC) method, coupled with the semi-empirical AM1 method is used to analyze the potential energy surface of some polypeptides containing cysteine. Calculating the formation energies of these systems in both neutral and deprotonated states, we deducted their enthalpy of deprotonation (ΔHacid) and we identified the types of rearrangement of these systems when isolated. Deprotonation occurs at the level of the alone acid site characterizing these peptides namely the thiol. The values obtained for the deprotonation enthalpies of polypeptides AlaCysNH2, Ala2CysNH2, Ala3CysNH2, Ala4CysNH2, CysAlaNH2 and CysAla2NH2 are in the order of 331.3 kcal/mol, 322.9 kcal/mol, 313.8 kcal/mol, 312.9 kcal/mol, 325.1 kcal/mol and 317.3 kcal/mol, respectively. The location of global and local minima of these polypeptides shows that they are rearranged in two forms of secondary structures namely helical and globular forms. The obtained results are in good agreement with the experimental ones, on the one hand, and with those from other methods in the theoretical calculation, on the other hand. Therefore, the N-cysteine is more acidic than their homologous C-Cysteine and for this series of plolyalanines, the acidity in the gas phase increased with the peptide chain length.

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