Intramolecular hydrogen migration in ionized amines: a theoretical study of the gas-phase analogs of the Hofmann-Loeffler and related rearrangements

1987 ◽  
Vol 109 (10) ◽  
pp. 2910-2915 ◽  
Author(s):  
Brian F. Yates ◽  
Leo Radom
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Hydrogen Migration ◽  
Intramolecular Hydrogen

Dynamics of Glycine Dications in the Gas Phase: Ultrafast Intramolecular Hydrogen Migration versus Coulomb Repulsion

2013 ◽  
Vol 4 (22) ◽  
pp. 3903-3909 ◽  
Author(s):  
Sylvain Maclot ◽  
Dariusz Grzegorz Piekarski ◽  
Alicja Domaracka ◽  
Alain Méry ◽  
Violaine Vizcaino ◽  
...  
Keyword(s):  
Gas Phase ◽  
Coulomb Repulsion ◽  
Hydrogen Migration ◽  
Intramolecular Hydrogen

Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol

10.1002/jcc.2 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1804-1819 ◽  
Author(s):  
Attila Kov�cs ◽  
Istv�n Kolossv�ry ◽  
G�bor I. Csonka ◽  
Istv�n Hargittai
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Molecular Geometry ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen

2-Deoxyribose Radicals in the Gas Phase and Aqueous Solution. Transient Intermediates of Hydrogen Atom Abstraction from 2-Deoxyribofuranose

2005 ◽  
Vol 70 (11) ◽  
pp. 1769-1786 ◽  
Author(s):  
Luc A. Vannier ◽  
Chunxiang Yao ◽  
František Tureček
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Atom ◽  
Gas Phase ◽  
Computational Study ◽  
Hydrogen Atom Abstraction ◽  
Oh Radical ◽  
Free Energies ◽  
Intramolecular Hydrogen ◽  
Solvation Free Energies ◽  
Transient Intermediates

A computational study at correlated levels of theory is reported to address the structures and energetics of transient radicals produced by hydrogen atom abstraction from C-1, C-2, C-3, C-4, C-5, O-1, O-3, and O-5 positions in 2-deoxyribofuranose in the gas phase and in aqueous solution. In general, the carbon-centered radicals are found to be thermodynamically and kinetically more stable than the oxygen-centered ones. The most stable gas-phase radical, 2-deoxyribofuranos-5-yl (5), is produced by H-atom abstraction from C-5 and stabilized by an intramolecular hydrogen bond between the O-5 hydroxy group and O-1. The order of radical stabilities is altered in aqueous solution due to different solvation free energies. These prefer conformers that lack intramolecular hydrogen bonds and expose O-H bonds to the solvent. Carbon-centered deoxyribose radicals can undergo competitive dissociations by loss of H atoms, OH radical, or by ring cleavages that all require threshold dissociation or transition state energies >100 kJ mol-1. This points to largely non-specific dissociations of 2-deoxyribose radicals when produced by exothermic hydrogen atom abstraction from the saccharide molecule. Oxygen-centered 2-deoxyribose radicals show only marginal thermodynamic and kinetic stability and are expected to readily fragment upon formation.

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

Gas-phase and Aqueous-surface Reaction Mechanism of Criegee Radicals with Serine and Nucleation of Products: a Theoretical Study

Chemosphere ◽  
2021 ◽  
pp. 130709
Author(s):  
Lei Li ◽  
Ruiying Zhang ◽  
Xiaohui Ma ◽  
Yuanyuan Wei ◽  
Xianwei Zhao ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Surface Reaction ◽  
Theoretical Study ◽  
Aqueous Surface ◽  
Surface Reaction Mechanism
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