Computational Studies on Metathetical and Redox Processes of HOCl in the Gas Phase: (II) Reactions with ClOx(x= 1−4)

2010 ◽  
Vol 114 (2) ◽  
pp. 833-838 ◽  
Author(s):  
Z. F. Xu ◽  
M. C. Lin
Keyword(s):  
Gas Phase ◽  
Phase Ii ◽  
Computational Studies ◽  
Redox Processes

scholarly journals Experimental and Computational Studies on the Gas-Phase Acidity of 5,5-Dialkyl Barbituric Acids

2021 ◽  
Author(s):  
Juan Z. Dávalos-Prado ◽  
Javier González ◽  
Josep M. Oliva-Enrich ◽  
Emma J. Urrunaga ◽  
Alexsandre F. Lago
Keyword(s):  
Gas Phase ◽  
Computational Studies ◽  
Gas Phase Acidity

scholarly journals Nitrogen removal from natural gas: Phase II

1999 ◽  
Author(s):  
D.C. Bomberger ◽  
J.L. Bomben ◽  
A. Amirbahman ◽  
M. Asaro
Keyword(s):  
Natural Gas ◽  
Gas Phase ◽  
Phase Ii ◽  
Nitrogen Removal

Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study

2010 ◽  
Vol 66 (5) ◽  
pp. 527-543 ◽  
Author(s):  
Leonardo Lo Presti ◽  
Raffaella Soave ◽  
Mariangela Longhi ◽  
Emanuele Ortoleva
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Gas Phase ◽  
Phase Ii ◽  
Density Functional ◽  
Organic Ligand ◽  
Stable Phase ◽  
Stable Form ◽  
Molecular Conformations

Polymorphism in the highly flexible organic Schiff-base macrocycle ligand 3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.111,15.02,6.016,20)triaconta-1(29),9,11,13,15(30),23,25,27-octaene (DIEN, C24H30N6) has been studied by single-crystal X-ray diffraction and both solid-state and gas-phase density functional theory (DFT) calculations. In the literature, only solvated structures of the title compound are known. Two new polymorphs and a new solvated form of DIEN, all obtained from the same solvent with different crystallization conditions, are presented for the first time. They all have P\bar 1 symmetry, with the macrocycle positioned on inversion centres. The two unsolvated polymorphic forms differ in the number of molecules in the asymmetric unit Z′, density and cohesive energy. Theoretical results confirm that the most stable form is (II°), with Z′ = 1.5. Two distinct molecular conformations have been found, named `endo' or `exo' according to the orientation of the imine N atoms, which can be directed towards the interior or the exterior of the macrocycle. The endo arrangement is ubiquitous in the solid state and is shared by two independent molecules which constitute an invariant supramolecular synthon in all the known crystal forms of DIEN. It is also the most stable arrangement in the gas phase. The exo form, on the other hand, appears only in phase (II°), which contains both the conformers. Similarities and differences among the occurring packing motifs, as well as solvent effects, are discussed with the aid of Hirshfeld surface fingerprint plots and correlated to the results of the energy analysis. A possible interconversion path in the gas phase between the endo and the exo conformers has been found by DFT calculations; it consists of a two-step mechanism with activation energies of the order of 30–40 kJ mol−1. These findings have been related to the empirical evidence that the most stable phase (II°) is also the last appearing one, in accordance with Ostwald's rule.

Gas-phase reactivity of protonated 2-oxazoline derivatives: mass spectrometry and computational studies

2012 ◽  
Vol 26 (9) ◽  
pp. 1061-1069 ◽  
Author(s):  
Ricardo Vessecchi ◽  
José Carlos Tomaz ◽  
Guilherme Purcote dos Santos ◽  
Alfredo R. Marques Oliveira ◽  
Norberto Peporine Lopes ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
Computational Studies ◽  
Oxazoline Derivatives
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