Theoretical examination of the SN2 reaction involving chloride ion and methyl chloride in the gas phase and aqueous solution

1985 ◽  
Vol 107 (1) ◽  
pp. 154-163 ◽  
Author(s):  
Jayaraman Chandrasekhar ◽  
Scott F. Smith ◽  
William L. Jorgensen
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Methyl Chloride ◽  
Chloride Ion ◽  
Theoretical Examination ◽  
Sn2 Reaction

SN2 reaction profiles in the gas phase and aqueous solution

1984 ◽  
Vol 106 (10) ◽  
pp. 3049-3050 ◽  
Author(s):  
Jayaraman Chandrasekhar ◽  
Scott F. Smith ◽  
William L. Jorgensen
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Sn2 Reaction

ChemInform Abstract: SN2 REACTION PROFILES IN THE GAS PHASE AND AQUEOUS SOLUTION

1984 ◽  
Vol 15 (34) ◽  
Author(s):  
J. CHANDRASEKHAR ◽  
S. F. SMITH ◽  
W. L. JORGENSEN
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Sn2 Reaction

The gas phase displacement reaction of chloride ion with methyl chloride as a function of kinetic energy

1988 ◽  
Vol 110 (21) ◽  
pp. 7240-7242 ◽  
Author(s):  
Stephan E. Barlow ◽  
Jane M. Van Doren ◽  
Veronica M. Bierbaum
Keyword(s):  
Kinetic Energy ◽  
Gas Phase ◽  
Methyl Chloride ◽  
Chloride Ion ◽  
Displacement Reaction ◽  
Phase Displacement

ChemInform Abstract: The Gas-Phase Displacement Reaction of Chloride Ion with Methyl Chloride a a Function of Kinetic Energy.

ChemInform ◽  
1989 ◽  
Vol 20 (4) ◽  
Author(s):  
S. E. BARLOW ◽  
J. M. VAN DOREN ◽  
V. M. BIERBAUM
Keyword(s):  
Kinetic Energy ◽  
Gas Phase ◽  
Methyl Chloride ◽  
Chloride Ion ◽  
Displacement Reaction ◽  
Phase Displacement

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.

Uptake of chloride ion from aqueous solution by calcined layered double hydroxides: Equilibrium and kinetic studies

2006 ◽  
Vol 40 (4) ◽  
pp. 735-743 ◽  
Author(s):  
Liang Lv ◽  
Jing He ◽  
Min Wei ◽  
D.G. Evans ◽  
Xue Duan
Keyword(s):  
Aqueous Solution ◽  
Layered Double Hydroxides ◽  
Chloride Ion ◽  
Kinetic Studies ◽  
Double Hydroxides
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